3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid

C167H189Cl2F11O50S13 — CID 159464813

IUPAC3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESCCCC(=O)Cc1ccc(C)cc1.CCCCOc1cc(C)sc1C(=O)O.CCCOc1cc(C)sc1C(=O)O.CCOc1c(C(=O)O)sc(C)c1Cl.CCOc1cc(C)ccc1O.CCOc1cc(C)sc1C(=O)O.CCOc1cc(C)sc1C(=O)O.CCc1cc(C)sc1C(=O)O.COc1cc(C)ccc1O.COc1cc(C)ccc1OCCO.Cc1cc(C(F)(F)F)c(C(=O)O)s1.Cc1cc(C)c(C(=O)O)s1.Cc1cc(Cl)c(C(=O)O)s1.Cc1cc(F)c(C(=O)O)s1.Cc1cc(F)c(O)c(F)c1.Cc1cc(OC(C)C)c(C(=O)O)s1.Cc1cc(OC(F)(F)F)c(C(=O)O)s1.Cc1cc(OCCO)c(C(=O)O)s1.Cc1ccc(-c2c(O)c(=O)c2=O)cc1.Cc1ccc(C(=O)O)c(OC(F)F)c1
InChIInChI=1S/C12H16O.C11H8O3.C10H14O3S.C10H14O3.C9H8F2O3.2C9H12O3S.C9H12O2.C8H9ClO3S.C8H10O4S.2C8H10O3S.C8H10O2S.C8H10O2.C7H5F3O3S.C7H5F3O2S.C7H6F2O.C7H8O2S.C6H5ClO2S.C6H5FO2S/c1-3-4-12(13)9-11-7-5-10(2)6-8-11;1-6-2-4-7(5-3-6)8-9(12)11(14)10(8)13;1-3-4-5-13-8-6-7(2)14-9(8)10(11)12;1-8-3-4-9(13-6-5-11)10(7-8)12-2;1-5-2-3-6(8(12)13)7(4-5)14-9(10)11;1-5(2)12-7-4-6(3)13-8(7)9(10)11;1-3-4-12-7-5-6(2)13-8(7)9(10)11;1-3-11-9-6-7(2)4-5-8(9)10;1-3-12-6-5(9)4(2)13-7(6)8(10)11;1-5-4-6(12-3-2-9)7(13-5)8(10)11;2*1-3-11-6-4-5(2)12-7(6)8(9)10;1-3-6-4-5(2)11-7(6)8(9)10;1-6-3-4-7(9)8(5-6)10-2;1-3-2-4(13-7(8,9)10)5(14-3)6(11)12;1-3-2-4(7(8,9)10)5(13-3)6(11)12;1-4-2-5(8)7(10)6(9)3-4;1-4-3-5(2)10-6(4)7(8)9;2*1-3-2-4(7)5(10-3)6(8)9/h5-8H,3-4,9H2,1-2H3;2-5,12H,1H3;6H,3-5H2,1-2H3,(H,11,12);3-4,7,11H,5-6H2,1-2H3;2-4,9H,1H3,(H,12,13);4-5H,1-3H3,(H,10,11);5H,3-4H2,1-2H3,(H,10,11);4-6,10H,3H2,1-2H3;3H2,1-2H3,(H,10,11);4,9H,2-3H2,1H3,(H,10,11);2*4H,3H2,1-2H3,(H,9,10);4H,3H2,1-2H3,(H,9,10);3-5,9H,1-2H3;2H,1H3,(H,11,12);2H,1H3,(H,11,12);2-3,10H,1H3;3H,1-2H3,(H,8,9);2*2H,1H3,(H,8,9)
InChIKeyLVAUWZQNFZRVMU-UHFFFAOYSA-N
MW3693.05 g/mol
LogP43.69
Rot. Bonds48

About 3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid

3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid (PubChem CID 159464813) has the molecular formula C167H189Cl2F11O50S13 and a molecular weight of 3693.05 g/mol. Its IUPAC name is 3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid
PubChem CID159464813
Molecular FormulaC167H189Cl2F11O50S13
Molecular Weight3693.05 g/mol
Exact Mass3688.78
IUPAC Name3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESCCCC(=O)Cc1ccc(C)cc1.CCCCOc1cc(C)sc1C(=O)O.CCCOc1cc(C)sc1C(=O)O.CCOc1c(C(=O)O)sc(C)c1Cl.CCOc1cc(C)ccc1O.CCOc1cc(C)sc1C(=O)O.CCOc1cc(C)sc1C(=O)O.CCc1cc(C)sc1C(=O)O.COc1cc(C)ccc1O.COc1cc(C)ccc1OCCO.Cc1cc(C(F)(F)F)c(C(=O)O)s1.Cc1cc(C)c(C(=O)O)s1.Cc1cc(Cl)c(C(=O)O)s1.Cc1cc(F)c(C(=O)O)s1.Cc1cc(F)c(O)c(F)c1.Cc1cc(OC(C)C)c(C(=O)O)s1.Cc1cc(OC(F)(F)F)c(C(=O)O)s1.Cc1cc(OCCO)c(C(=O)O)s1.Cc1ccc(-c2c(O)c(=O)c2=O)cc1.Cc1ccc(C(=O)O)c(OC(F)F)c1
InChIInChI=1S/C12H16O.C11H8O3.C10H14O3S.C10H14O3.C9H8F2O3.2C9H12O3S.C9H12O2.C8H9ClO3S.C8H10O4S.2C8H10O3S.C8H10O2S.C8H10O2.C7H5F3O3S.C7H5F3O2S.C7H6F2O.C7H8O2S.C6H5ClO2S.C6H5FO2S/c1-3-4-12(13)9-11-7-5-10(2)6-8-11;1-6-2-4-7(5-3-6)8-9(12)11(14)10(8)13;1-3-4-5-13-8-6-7(2)14-9(8)10(11)12;1-8-3-4-9(13-6-5-11)10(7-8)12-2;1-5-2-3-6(8(12)13)7(4-5)14-9(10)11;1-5(2)12-7-4-6(3)13-8(7)9(10)11;1-3-4-12-7-5-6(2)13-8(7)9(10)11;1-3-11-9-6-7(2)4-5-8(9)10;1-3-12-6-5(9)4(2)13-7(6)8(10)11;1-5-4-6(12-3-2-9)7(13-5)8(10)11;2*1-3-11-6-4-5(2)12-7(6)8(9)10;1-3-6-4-5(2)11-7(6)8(9)10;1-6-3-4-7(9)8(5-6)10-2;1-3-2-4(13-7(8,9)10)5(14-3)6(11)12;1-3-2-4(7(8,9)10)5(13-3)6(11)12;1-4-2-5(8)7(10)6(9)3-4;1-4-3-5(2)10-6(4)7(8)9;2*1-3-2-4(7)5(10-3)6(8)9/h5-8H,3-4,9H2,1-2H3;2-5,12H,1H3;6H,3-5H2,1-2H3,(H,11,12);3-4,7,11H,5-6H2,1-2H3;2-4,9H,1H3,(H,12,13);4-5H,1-3H3,(H,10,11);5H,3-4H2,1-2H3,(H,10,11);4-6,10H,3H2,1-2H3;3H2,1-2H3,(H,10,11);4,9H,2-3H2,1H3,(H,10,11);2*4H,3H2,1-2H3,(H,9,10);4H,3H2,1-2H3,(H,9,10);3-5,9H,1-2H3;2H,1H3,(H,11,12);2H,1H3,(H,11,12);2-3,10H,1H3;3H,1-2H3,(H,8,9);2*2H,1H3,(H,8,9)
InChIKeyLVAUWZQNFZRVMU-UHFFFAOYSA-N
XLogP43.69
TPSA814.78 Ų
H-Bond Donors20
H-Bond Acceptors49
Rotatable Bonds48
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003693.05
LogP ≤ 543.69
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-butoxy-6-chloro-4-methylbenzoic acid;2-chloro-4-methyl-6-propylbenzoic acid;2-cyclobutyloxy-3-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-ethyl-4-methylbenzoic acid;2-fluoro-4-methyl-6-propylbenzoic acid;2-(2-hydroxyethoxy)-4-methylbenzoic acid;4-methyl-2-(2-methylpropyl)benzoic acid;4-methyl-2-propylbenzoic acid
CID 161267688
2-butoxy-6-fluoro-4-methylbenzoic acid;2-butoxy-4-methylbenzoic acid;2-ethoxy-4-methylbenzoic acid;2-fluoro-4-methyl-6-propoxybenzoic acid;2-methoxy-4-methylbenzoic acid;4-methyl-2-(2-methylpropoxy)benzoic acid;4-methyl-2-(oxetan-3-ylsulfanyl)benzoic acid;4-methyl-2-propan-2-yloxybenzoic acid;4-methyl-2-propoxybenzoic acid
CID 160723772
2-(difluoromethoxy)-4-methylbenzoic acid;3-(2-ethoxy-4-methylphenoxy)propanoic acid;3-(3-ethoxy-5-methylphenoxy)propanoic acid;1-[4-methyl-2-(trifluoromethoxy)phenoxy]propan-2-one
CID 158639225
2-butoxy-6-chloro-4-methylbenzoic acid;2-cyclobutyloxy-6-fluoro-4-methylbenzoic acid;2-cyclobutyloxy-4-methylbenzoic acid;2-cyclopentyloxy-4-methylbenzoic acid;2-cyclopropyloxy-4-methylbenzoic acid;2,6-dimethoxy-4-methylbenzoic acid;2-ethoxy-4,6-dimethylbenzoic acid;2-ethoxy-6-methoxy-4-methylbenzoic acid;2-methoxy-4,6-dimethylbenzoic acid
CID 160831582
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
2-ethoxy-4-(3-methyl-4-propoxyphenyl)benzoic acid
CID 71083072
2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid
CID 146552682
2-butoxy-4-ethylbenzoic acid
CID 174580616
5-chloro-N-(4-ethoxy-3-methoxyphenyl)-2-hydroxybenzamide
CID 18128122
1,4-dibutoxy-2,5-dimethylbenzene;1,4-diethoxy-2,5-dimethylbenzene;1,4-dimethoxy-2,5-dimethylbenzene;1,4-dimethyl-2,5-di(propan-2-yloxy)benzene;1,4-dimethyl-2,5-dipropoxybenzene;2-(2-methoxyethoxy)-1,4-dimethylbenzene;2-(methoxymethoxy)-1,4-dimethylbenzene
CID 158674589
2-(2,4-dichlorophenoxy)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylpropanamide
CID 4882099
1,2-bis(trifluoromethyl)benzene;1-butoxy-2-fluorobenzene;1-butoxy-3-fluorobenzene;1-chloro-2-(trifluoromethyl)benzene;1-chloro-4-(trifluoromethyl)benzene;1-(1,1-difluoroethyl)-2-fluorobenzene;1-(1,1-difluoroethyl)-4-(trifluoromethyl)benzene;1-ethoxy-2-fluorobenzene;1-fluoro-2-methoxy-4-methylbenzene;1-fluoro-2-propoxybenzene;1-fluoro-2-(trifluoromethoxy)benzene;3-methylbenzonitrile;bis(1-methyl-4-(trifluoromethoxy)benzene)
CID 158696529

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid (CID 159464813) is 3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid is CCCC(=O)Cc1ccc(C)cc1.CCCCOc1cc(C)sc1C(=O)O.CCCOc1cc(C)sc1C(=O)O.CCOc1c(C(=O)O)sc(C)c1Cl.CCOc1cc(C)ccc1O.CCOc1cc(C)sc1C(=O)O.CCOc1cc(C)sc1C(=O)O.CCc1cc(C)sc1C(=O)O.COc1cc(C)ccc1O.COc1cc(C)ccc1OCCO.Cc1cc(C(F)(F)F)c(C(=O)O)s1.Cc1cc(C)c(C(=O)O)s1.Cc1cc(Cl)c(C(=O)O)s1.Cc1cc(F)c(C(=O)O)s1.Cc1cc(F)c(O)c(F)c1.Cc1cc(OC(C)C)c(C(=O)O)s1.Cc1cc(OC(F)(F)F)c(C(=O)O)s1.Cc1cc(OCCO)c(C(=O)O)s1.Cc1ccc(-c2c(O)c(=O)c2=O)cc1.Cc1ccc(C(=O)O)c(OC(F)F)c1.
What is the InChIKey of 3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid?
The InChIKey is LVAUWZQNFZRVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.C11H8O3.C10H14O3S.C10H14O3.C9H8F2O3.2C9H12O3S.C9H12O2.C8H9ClO3S.C8H10O4S.2C8H10O3S.C8H10O2S.C8H10O2.C7H5F3O3S.C7H5F3O2S.C7H6F2O.C7H8O2S.C6H5ClO2S.C6H5FO2S/c1-3-4-12(13)9-11-7-5-10(2)6-8-11;1-6-2-4-7(5-3-6)8-9(12)11(14)10(8)13;1-3-4-5-13-8-6-7(2)14-9(8)10(11)12;1-8-3-4-9(13-6-5-11)10(7-8)12-2;1-5-2-3-6(8(12)13)7(4-5)14-9(10)11;1-5(2)12-7-4-6(3)13-8(7)9(10)11;1-3-4-12-7-5-6(2)13-8(7)9(10)11;1-3-11-9-6-7(2)4-5-8(9)10;1-3-12-6-5(9)4(2)13-7(6)8(10)11;1-5-4-6(12-3-2-9)7(13-5)8(10)11;2*1-3-11-6-4-5(2)12-7(6)8(9)10;1-3-6-4-5(2)11-7(6)8(9)10;1-6-3-4-7(9)8(5-6)10-2;1-3-2-4(13-7(8,9)10)5(14-3)6(11)12;1-3-2-4(7(8,9)10)5(13-3)6(11)12;1-4-2-5(8)7(10)6(9)3-4;1-4-3-5(2)10-6(4)7(8)9;2*1-3-2-4(7)5(10-3)6(8)9/h5-8H,3-4,9H2,1-2H3;2-5,12H,1H3;6H,3-5H2,1-2H3,(H,11,12);3-4,7,11H,5-6H2,1-2H3;2-4,9H,1H3,(H,12,13);4-5H,1-3H3,(H,10,11);5H,3-4H2,1-2H3,(H,10,11);4-6,10H,3H2,1-2H3;3H2,1-2H3,(H,10,11);4,9H,2-3H2,1H3,(H,10,11);2*4H,3H2,1-2H3,(H,9,10);4H,3H2,1-2H3,(H,9,10);3-5,9H,1-2H3;2H,1H3,(H,11,12);2H,1H3,(H,11,12);2-3,10H,1H3;3H,1-2H3,(H,8,9);2*2H,1H3,(H,8,9).
What are the key properties of 3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid?
3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 3693.05 g/mol, XLogP of 43.69, 48 rotatable bonds, 20 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-methylthiophene-2-carboxylic acid;4-chloro-3-ethoxy-5-methylthiophene-2-carboxylic acid;3-chloro-5-methylthiophene-2-carboxylic acid;2-(difluoromethoxy)-4-methylbenzoic acid;2,6-difluoro-4-methylphenol;3,5-dimethylthiophene-2-carboxylic acid;2-ethoxy-4-methylphenol;bis(3-ethoxy-5-methylthiophene-2-carboxylic acid);3-ethyl-5-methylthiophene-2-carboxylic acid;3-fluoro-5-methylthiophene-2-carboxylic acid;3-(2-hydroxyethoxy)-5-methylthiophene-2-carboxylic acid;3-hydroxy-4-(4-methylphenyl)cyclobut-3-ene-1,2-dione;2-methoxy-4-methylphenol;2-(2-methoxy-4-methylphenoxy)ethanol;1-(4-methylphenyl)pentan-2-one;5-methyl-3-propan-2-yloxythiophene-2-carboxylic acid;5-methyl-3-propoxythiophene-2-carboxylic acid;5-methyl-3-(trifluoromethoxy)thiophene-2-carboxylic acid;5-methyl-3-(trifluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 159464813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).