3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid

C72H57ClF2N4O8 — CID 159776514

IUPAC3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid
SMILESCC(F)(F)c1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.Cc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1cccc(-c2ccn(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C19H15F2NO2.2C18H15NO2.C17H12ClNO2/c1-19(20,21)16-5-7-17(8-6-16)22-10-9-15(12-22)13-3-2-4-14(11-13)18(23)24;1-13-4-2-7-17(10-13)19-9-8-16(12-19)14-5-3-6-15(11-14)18(20)21;1-13-5-7-17(8-6-13)19-10-9-16(12-19)14-3-2-4-15(11-14)18(20)21;18-15-4-6-16(7-5-15)19-9-8-14(11-19)12-2-1-3-13(10-12)17(20)21/h2-12H,1H3,(H,23,24);2*2-12H,1H3,(H,20,21);1-11H,(H,20,21)
InChIKeyNGUUTFFZEQMEHO-UHFFFAOYSA-N
MW1179.72 g/mol
LogP17.75
Rot. Bonds13

About 3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid

3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid (PubChem CID 159776514) has the molecular formula C72H57ClF2N4O8 and a molecular weight of 1179.72 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid
PubChem CID159776514
Molecular FormulaC72H57ClF2N4O8
Molecular Weight1179.72 g/mol
Exact Mass1178.38
IUPAC Name3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid
SMILESCC(F)(F)c1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.Cc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1cccc(-c2ccn(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C19H15F2NO2.2C18H15NO2.C17H12ClNO2/c1-19(20,21)16-5-7-17(8-6-16)22-10-9-15(12-22)13-3-2-4-14(11-13)18(23)24;1-13-4-2-7-17(10-13)19-9-8-16(12-19)14-5-3-6-15(11-14)18(20)21;1-13-5-7-17(8-6-13)19-10-9-16(12-19)14-3-2-4-15(11-14)18(20)21;18-15-4-6-16(7-5-15)19-9-8-14(11-19)12-2-1-3-13(10-12)17(20)21/h2-12H,1H3,(H,23,24);2*2-12H,1H3,(H,20,21);1-11H,(H,20,21)
InChIKeyNGUUTFFZEQMEHO-UHFFFAOYSA-N
XLogP17.75
TPSA168.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.72
LogP ≤ 517.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid with MolForge

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Related Compounds

3-[1-(4-Ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid
CID 157180540
3-(3-Fluorophenyl)-1-methylindole-6-carboxylic acid;3-(4-fluorophenyl)-1-methylindole-6-carboxylic acid;1-methyl-3-phenylindole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 158063960
5-Chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]benzoate
CID 160761951
Lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methane;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide
CID 161243868
Lithium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoic acid;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrrol-3-yl]benzoate;hydroxide
CID 161336579
3-[1-(4-Tert-butylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(2,4-dimethylphenyl)pyrazol-4-yl]benzoic acid
CID 161666194
4-[1-[3-(1,1-Difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(3,4-difluorophenyl)pyrrol-3-yl]benzoic acid;4-[1-(4-ethylphenyl)pyrrol-3-yl]benzoic acid;4-(1-phenylpyrrol-3-yl)benzoic acid
CID 161699626
3-[1-(4-Fluorophenyl)pyrrol-3-yl]benzoic acid;3-[1-(2-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(2-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid
CID 157138995
3-[1-(3-Ethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-(1-naphthalen-1-ylpyrrol-3-yl)benzoic acid;4-[1-(3-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid
CID 158033776
3-[1-(3,4-Dimethylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(5-fluoro-2-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid
CID 158335722
1-(4-Chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(3-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid;3-methyl-1-phenylindole-5-carboxylic acid
CID 158533979
1-(4-Chloro-3-fluorophenyl)indole-5-carboxylic acid;1-(4-fluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-methylphenyl)indole-5-carboxylic acid
CID 159465772

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid (CID 159776514) is 3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid is CC(F)(F)c1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.Cc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.O=C(O)c1cccc(-c2ccn(-c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid?
The InChIKey is NGUUTFFZEQMEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO2.2C18H15NO2.C17H12ClNO2/c1-19(20,21)16-5-7-17(8-6-16)22-10-9-15(12-22)13-3-2-4-14(11-13)18(23)24;1-13-4-2-7-17(10-13)19-9-8-16(12-19)14-5-3-6-15(11-14)18(20)21;1-13-5-7-17(8-6-13)19-10-9-16(12-19)14-3-2-4-15(11-14)18(20)21;18-15-4-6-16(7-5-15)19-9-8-14(11-19)12-2-1-3-13(10-12)17(20)21/h2-12H,1H3,(H,23,24);2*2-12H,1H3,(H,20,21);1-11H,(H,20,21).
What are the key properties of 3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid?
3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid has a molecular weight of 1179.72 g/mol, XLogP of 17.75, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)pyrrol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrrol-3-yl]benzoic acid;3-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 159776514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).