4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid

C94H78ClF4N5O12 — CID 158770595

IUPAC4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid
SMILESCC(F)(F)c1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.CC(F)Oc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.CC(F)Oc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.CCc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cc(Cl)cc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C19H15F2NO2.2C19H16FNO3.C19H17NO2.C18H14ClNO2/c1-19(20,21)16-7-2-3-8-17(16)22-10-9-15(12-22)13-5-4-6-14(11-13)18(23)24;1-13(20)24-18-7-3-6-17(11-18)21-9-8-16(12-21)14-4-2-5-15(10-14)19(22)23;1-13(20)24-18-4-2-3-17(11-18)21-10-9-16(12-21)14-5-7-15(8-6-14)19(22)23;1-2-14-4-3-5-18(12-14)20-11-10-17(13-20)15-6-8-16(9-7-15)19(21)22;1-12-8-16(19)10-17(9-12)20-7-6-15(11-20)13-2-4-14(5-3-13)18(21)22/h2-12H,1H3,(H,23,24);2*2-13H,1H3,(H,22,23);3-13H,2H2,1H3,(H,21,22);2-11H,1H3,(H,21,22)
InChIKeyIPUUQFWPNCCRQQ-UHFFFAOYSA-N
MW1581.13 g/mol
LogP23.24
Rot. Bonds21

About 4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid

4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid (PubChem CID 158770595) has the molecular formula C94H78ClF4N5O12 and a molecular weight of 1581.13 g/mol. Its IUPAC name is 4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid
PubChem CID158770595
Molecular FormulaC94H78ClF4N5O12
Molecular Weight1581.13 g/mol
Exact Mass1579.53
IUPAC Name4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid
SMILESCC(F)(F)c1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.CC(F)Oc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.CC(F)Oc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.CCc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cc(Cl)cc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C19H15F2NO2.2C19H16FNO3.C19H17NO2.C18H14ClNO2/c1-19(20,21)16-7-2-3-8-17(16)22-10-9-15(12-22)13-5-4-6-14(11-13)18(23)24;1-13(20)24-18-7-3-6-17(11-18)21-9-8-16(12-21)14-4-2-5-15(10-14)19(22)23;1-13(20)24-18-4-2-3-17(11-18)21-10-9-16(12-21)14-5-7-15(8-6-14)19(22)23;1-2-14-4-3-5-18(12-14)20-11-10-17(13-20)15-6-8-16(9-7-15)19(21)22;1-12-8-16(19)10-17(9-12)20-7-6-15(11-20)13-2-4-14(5-3-13)18(21)22/h2-12H,1H3,(H,23,24);2*2-13H,1H3,(H,22,23);3-13H,2H2,1H3,(H,21,22);2-11H,1H3,(H,21,22)
InChIKeyIPUUQFWPNCCRQQ-UHFFFAOYSA-N
XLogP23.24
TPSA229.61 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.13
LogP ≤ 523.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid with MolForge

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Related Compounds

4-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrol-3-yl]benzoic acid;4-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(2-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
CID 157067494
3-[1-(4-Tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid
CID 158053128
3-[1-[3-(1,1-Difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;3-(1-phenylpyrrol-3-yl)benzoic acid;3-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid
CID 158455328
1-(4-Chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-[3-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 159287108
1-(4-Chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(2,5-difluorophenyl)indole-5-carboxylic acid;1-(3,5-difluorophenyl)indole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;1-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;1-(3,4,5-trifluorophenyl)indole-5-carboxylic acid
CID 160364738
3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid;(E)-3-[5-chloro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-cyano-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 160446932
4-[1-(4-Chlorophenyl)pyrrol-3-yl]benzoic acid;4-[1-[2-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;bis(3-[1-(2-methylphenyl)pyrrol-3-yl]benzoic acid);4-[1-(2-methylphenyl)pyrrol-3-yl]benzoic acid
CID 161187007
4-[1-(2-Methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
CID 161787271
2-[1-Benzyl-6-(3-chlorophenyl)indol-3-yl]-2-oxoacetic acid;2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-fluorophenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid;2-[1-[(4-methylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
CID 173114463
5-Chloro-1-methylindole;6-chloro-1-methylindole;1,4-dimethylindole;1,5-dimethylindole;4-methoxy-1-methylindole;6-methoxy-1-methylindole;(1-methylindol-5-yl)methanol;methyl 1-methylindole-3-carboxylate
CID 157133749
3-[1-(2,3-Dihydro-1-benzofuran-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(3,5-dimethylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(5-fluoro-2-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-phenylmethoxyphenyl)pyrrol-3-yl]benzoic acid
CID 158078641
4-[1-(4-Ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid
CID 158399528

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid (CID 158770595) is 4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid is CC(F)(F)c1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.CC(F)Oc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.CC(F)Oc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.CCc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cc(Cl)cc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid?
The InChIKey is IPUUQFWPNCCRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO2.2C19H16FNO3.C19H17NO2.C18H14ClNO2/c1-19(20,21)16-7-2-3-8-17(16)22-10-9-15(12-22)13-5-4-6-14(11-13)18(23)24;1-13(20)24-18-7-3-6-17(11-18)21-9-8-16(12-21)14-4-2-5-15(10-14)19(22)23;1-13(20)24-18-4-2-3-17(11-18)21-10-9-16(12-21)14-5-7-15(8-6-14)19(22)23;1-2-14-4-3-5-18(12-14)20-11-10-17(13-20)15-6-8-16(9-7-15)19(21)22;1-12-8-16(19)10-17(9-12)20-7-6-15(11-20)13-2-4-14(5-3-13)18(21)22/h2-12H,1H3,(H,23,24);2*2-13H,1H3,(H,22,23);3-13H,2H2,1H3,(H,21,22);2-11H,1H3,(H,21,22).
What are the key properties of 4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid?
4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid has a molecular weight of 1581.13 g/mol, XLogP of 23.24, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[2-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3-ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[3-(1-fluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 158770595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).