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

C90H72ClF2N5O11 — CID 161187007

IUPAC4-[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
SMILESCC(F)(F)Oc1ccccc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.Cc1ccccc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.Cc1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.Cc1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.O=C(O)c1ccc(-c2ccn(-c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C19H15F2NO3.3C18H15NO2.C17H12ClNO2/c1-19(20,21)25-17-5-3-2-4-16(17)22-11-10-15(12-22)13-6-8-14(9-7-13)18(23)24;2*1-13-5-2-3-8-17(13)19-10-9-16(12-19)14-6-4-7-15(11-14)18(20)21;1-13-4-2-3-5-17(13)19-11-10-16(12-19)14-6-8-15(9-7-14)18(20)21;18-15-5-7-16(8-6-15)19-10-9-14(11-19)12-1-3-13(4-2-12)17(20)21/h2-12H,1H3,(H,23,24);3*2-12H,1H3,(H,20,21);1-11H,(H,20,21)
InChIKeyUTFFZFNYSVQYGK-UHFFFAOYSA-N
MW1473.04 g/mol
LogP21.78
Rot. Bonds17

About 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

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 (PubChem CID 161187007) has the molecular formula C90H72ClF2N5O11 and a molecular weight of 1473.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID161187007
Molecular FormulaC90H72ClF2N5O11
Molecular Weight1473.04 g/mol
Exact Mass1471.49
IUPAC Name4-[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
SMILESCC(F)(F)Oc1ccccc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.Cc1ccccc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.Cc1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.Cc1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.O=C(O)c1ccc(-c2ccn(-c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C19H15F2NO3.3C18H15NO2.C17H12ClNO2/c1-19(20,21)25-17-5-3-2-4-16(17)22-11-10-15(12-22)13-6-8-14(9-7-13)18(23)24;2*1-13-5-2-3-8-17(13)19-10-9-16(12-19)14-6-4-7-15(11-14)18(20)21;1-13-4-2-3-5-17(13)19-11-10-16(12-19)14-6-8-15(9-7-14)18(20)21;18-15-5-7-16(8-6-15)19-10-9-14(11-19)12-1-3-13(4-2-12)17(20)21/h2-12H,1H3,(H,23,24);3*2-12H,1H3,(H,20,21);1-11H,(H,20,21)
InChIKeyUTFFZFNYSVQYGK-UHFFFAOYSA-N
XLogP21.78
TPSA220.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.04
LogP ≤ 521.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
1-[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone;1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone;1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone;1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-pyrrolidin-1-ylethanone;1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone;1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone;1-[1-(4-fluorophenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone;1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 158403418
3-[1-(3-Chloro-5-methylphenyl)pyrrol-3-yl]benzoic acid;3-[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyrrol-3-yl]benzoic acid;3-[1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)pyrrol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)pyrrol-3-yl]benzoic acid
CID 158569921
1-[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone;1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone;1-(4-fluorophenyl)-2,5-dimethyl-3-(2-pyrrolidin-1-ylethyl)pyrrole;1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone;1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone;1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone;1-[1-(4-fluorophenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone;1-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 159309197

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)Oc1ccccc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.Cc1ccccc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.Cc1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.Cc1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.O=C(O)c1ccc(-c2ccn(-c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is UTFFZFNYSVQYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO3.3C18H15NO2.C17H12ClNO2/c1-19(20,21)25-17-5-3-2-4-16(17)22-11-10-15(12-22)13-6-8-14(9-7-13)18(23)24;2*1-13-5-2-3-8-17(13)19-10-9-16(12-19)14-6-4-7-15(11-14)18(20)21;1-13-4-2-3-5-17(13)19-11-10-16(12-19)14-6-8-15(9-7-14)18(20)21;18-15-5-7-16(8-6-15)19-10-9-14(11-19)12-1-3-13(4-2-12)17(20)21/h2-12H,1H3,(H,23,24);3*2-12H,1H3,(H,20,21);1-11H,(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 1473.04 g/mol, XLogP of 21.78, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161187007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).