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

C156H185Cl2F5O40 — CID 161267688

IUPAC2-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
SMILESCCCCOc1cc(C)cc(Cl)c1C(=O)O.CCCc1cc(C)cc(Cl)c1C(=O)O.CCCc1cc(C)cc(F)c1C(=O)O.CCCc1cc(C)ccc1C(=O)O.CCOc1cc(C)cc(OC)c1C(=O)O.CCc1cc(C)ccc1C(=O)O.COc1cc(C)cc(OC)c1C(=O)O.Cc1cc(F)c(C(=O)O)c(OC2CCC2)c1.Cc1ccc(C(=O)O)c(CC(C)C)c1.Cc1ccc(C(=O)O)c(OC(F)F)c1.Cc1ccc(C(=O)O)c(OC2CCC2)c1.Cc1ccc(C(=O)O)c(OC2CCC2)c1F.Cc1ccc(C(=O)O)c(OC2CCCC2)c1.Cc1ccc(C(=O)O)c(OCCO)c1
InChIInChI=1S/C13H16O3.C12H15ClO3.2C12H13FO3.C12H14O3.C12H16O2.C11H13ClO2.C11H13FO2.C11H14O4.C11H14O2.2C10H12O4.C10H12O2.C9H8F2O3/c1-9-6-7-11(13(14)15)12(8-9)16-10-4-2-3-5-10;1-3-4-5-16-10-7-8(2)6-9(13)11(10)12(14)15;1-7-5-9(13)11(12(14)15)10(6-7)16-8-3-2-4-8;1-7-5-6-9(12(14)15)11(10(7)13)16-8-3-2-4-8;1-8-5-6-10(12(13)14)11(7-8)15-9-3-2-4-9;1-8(2)6-10-7-9(3)4-5-11(10)12(13)14;2*1-3-4-8-5-7(2)6-9(12)10(8)11(13)14;1-4-15-9-6-7(2)5-8(14-3)10(9)11(12)13;1-3-4-9-7-8(2)5-6-10(9)11(12)13;1-6-4-7(13-2)9(10(11)12)8(5-6)14-3;1-7-2-3-8(10(12)13)9(6-7)14-5-4-11;1-3-8-6-7(2)4-5-9(8)10(11)12;1-5-2-3-6(8(12)13)7(4-5)14-9(10)11/h6-8,10H,2-5H2,1H3,(H,14,15);6-7H,3-5H2,1-2H3,(H,14,15);2*5-6,8H,2-4H2,1H3,(H,14,15);5-7,9H,2-4H2,1H3,(H,13,14);4-5,7-8H,6H2,1-3H3,(H,13,14);2*5-6H,3-4H2,1-2H3,(H,13,14);5-6H,4H2,1-3H3,(H,12,13);5-7H,3-4H2,1-2H3,(H,12,13);4-5H,1-3H3,(H,11,12);2-3,6,11H,4-5H2,1H3,(H,12,13);4-6H,3H2,1-2H3,(H,11,12);2-4,9H,1H3,(H,12,13)
InChIKeyVDKDHFGVAILLPR-UHFFFAOYSA-N
MW2866.05 g/mol
LogP35.74
Rot. Bonds45

About 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

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 (PubChem CID 161267688) has the molecular formula C156H185Cl2F5O40 and a molecular weight of 2866.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID161267688
Molecular FormulaC156H185Cl2F5O40
Molecular Weight2866.05 g/mol
Exact Mass2863.17
IUPAC Name2-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
SMILESCCCCOc1cc(C)cc(Cl)c1C(=O)O.CCCc1cc(C)cc(Cl)c1C(=O)O.CCCc1cc(C)cc(F)c1C(=O)O.CCCc1cc(C)ccc1C(=O)O.CCOc1cc(C)cc(OC)c1C(=O)O.CCc1cc(C)ccc1C(=O)O.COc1cc(C)cc(OC)c1C(=O)O.Cc1cc(F)c(C(=O)O)c(OC2CCC2)c1.Cc1ccc(C(=O)O)c(CC(C)C)c1.Cc1ccc(C(=O)O)c(OC(F)F)c1.Cc1ccc(C(=O)O)c(OC2CCC2)c1.Cc1ccc(C(=O)O)c(OC2CCC2)c1F.Cc1ccc(C(=O)O)c(OC2CCCC2)c1.Cc1ccc(C(=O)O)c(OCCO)c1
InChIInChI=1S/C13H16O3.C12H15ClO3.2C12H13FO3.C12H14O3.C12H16O2.C11H13ClO2.C11H13FO2.C11H14O4.C11H14O2.2C10H12O4.C10H12O2.C9H8F2O3/c1-9-6-7-11(13(14)15)12(8-9)16-10-4-2-3-5-10;1-3-4-5-16-10-7-8(2)6-9(13)11(10)12(14)15;1-7-5-9(13)11(12(14)15)10(6-7)16-8-3-2-4-8;1-7-5-6-9(12(14)15)11(10(7)13)16-8-3-2-4-8;1-8-5-6-10(12(13)14)11(7-8)15-9-3-2-4-9;1-8(2)6-10-7-9(3)4-5-11(10)12(13)14;2*1-3-4-8-5-7(2)6-9(12)10(8)11(13)14;1-4-15-9-6-7(2)5-8(14-3)10(9)11(12)13;1-3-4-9-7-8(2)5-6-10(9)11(12)13;1-6-4-7(13-2)9(10(11)12)8(5-6)14-3;1-7-2-3-8(10(12)13)9(6-7)14-5-4-11;1-3-8-6-7(2)4-5-9(8)10(11)12;1-5-2-3-6(8(12)13)7(4-5)14-9(10)11/h6-8,10H,2-5H2,1H3,(H,14,15);6-7H,3-5H2,1-2H3,(H,14,15);2*5-6,8H,2-4H2,1H3,(H,14,15);5-7,9H,2-4H2,1H3,(H,13,14);4-5,7-8H,6H2,1-3H3,(H,13,14);2*5-6H,3-4H2,1-2H3,(H,13,14);5-6H,4H2,1-3H3,(H,12,13);5-7H,3-4H2,1-2H3,(H,12,13);4-5H,1-3H3,(H,11,12);2-3,6,11H,4-5H2,1H3,(H,12,13);4-6H,3H2,1-2H3,(H,11,12);2-4,9H,1H3,(H,12,13)
InChIKeyVDKDHFGVAILLPR-UHFFFAOYSA-N
XLogP35.74
TPSA643.96 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002866.05
LogP ≤ 535.74
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1cc(C)cc(Cl)c1C(=O)O.CCCc1cc(C)cc(Cl)c1C(=O)O.CCCc1cc(C)cc(F)c1C(=O)O.CCCc1cc(C)ccc1C(=O)O.CCOc1cc(C)cc(OC)c1C(=O)O.CCc1cc(C)ccc1C(=O)O.COc1cc(C)cc(OC)c1C(=O)O.Cc1cc(F)c(C(=O)O)c(OC2CCC2)c1.Cc1ccc(C(=O)O)c(CC(C)C)c1.Cc1ccc(C(=O)O)c(OC(F)F)c1.Cc1ccc(C(=O)O)c(OC2CCC2)c1.Cc1ccc(C(=O)O)c(OC2CCC2)c1F.Cc1ccc(C(=O)O)c(OC2CCCC2)c1.Cc1ccc(C(=O)O)c(OCCO)c1.
What is the InChIKey of 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?
The InChIKey is VDKDHFGVAILLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.C12H15ClO3.2C12H13FO3.C12H14O3.C12H16O2.C11H13ClO2.C11H13FO2.C11H14O4.C11H14O2.2C10H12O4.C10H12O2.C9H8F2O3/c1-9-6-7-11(13(14)15)12(8-9)16-10-4-2-3-5-10;1-3-4-5-16-10-7-8(2)6-9(13)11(10)12(14)15;1-7-5-9(13)11(12(14)15)10(6-7)16-8-3-2-4-8;1-7-5-6-9(12(14)15)11(10(7)13)16-8-3-2-4-8;1-8-5-6-10(12(13)14)11(7-8)15-9-3-2-4-9;1-8(2)6-10-7-9(3)4-5-11(10)12(13)14;2*1-3-4-8-5-7(2)6-9(12)10(8)11(13)14;1-4-15-9-6-7(2)5-8(14-3)10(9)11(12)13;1-3-4-9-7-8(2)5-6-10(9)11(12)13;1-6-4-7(13-2)9(10(11)12)8(5-6)14-3;1-7-2-3-8(10(12)13)9(6-7)14-5-4-11;1-3-8-6-7(2)4-5-9(8)10(11)12;1-5-2-3-6(8(12)13)7(4-5)14-9(10)11/h6-8,10H,2-5H2,1H3,(H,14,15);6-7H,3-5H2,1-2H3,(H,14,15);2*5-6,8H,2-4H2,1H3,(H,14,15);5-7,9H,2-4H2,1H3,(H,13,14);4-5,7-8H,6H2,1-3H3,(H,13,14);2*5-6H,3-4H2,1-2H3,(H,13,14);5-6H,4H2,1-3H3,(H,12,13);5-7H,3-4H2,1-2H3,(H,12,13);4-5H,1-3H3,(H,11,12);2-3,6,11H,4-5H2,1H3,(H,12,13);4-6H,3H2,1-2H3,(H,11,12);2-4,9H,1H3,(H,12,13).
What are the key properties of 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?
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 has a molecular weight of 2866.05 g/mol, XLogP of 35.74, 45 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161267688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).