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

C74H63FN4O8 — CID 158335722

IUPAC3-[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
SMILESCc1ccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)cc1C.Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1C.Cc1ccc(F)cc1-n1ccc(-c2cccc(C(=O)O)c2)c1.Cc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/2C19H17NO2.C18H14FNO2.C18H15NO2/c1-13-3-8-18(11-14(13)2)20-10-9-17(12-20)15-4-6-16(7-5-15)19(21)22;1-13-6-7-18(10-14(13)2)20-9-8-17(12-20)15-4-3-5-16(11-15)19(21)22;1-12-5-6-16(19)10-17(12)20-8-7-15(11-20)13-3-2-4-14(9-13)18(21)22;1-13-3-2-4-17(11-13)19-10-9-16(12-19)14-5-7-15(8-6-14)18(20)21/h2*3-12H,1-2H3,(H,21,22);2-11H,1H3,(H,21,22);2-12H,1H3,(H,20,21)
InChIKeyGQNZHMDGFPHWJB-UHFFFAOYSA-N
MW1155.34 g/mol
LogP17.36
Rot. Bonds12

About 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

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 (PubChem CID 158335722) has the molecular formula C74H63FN4O8 and a molecular weight of 1155.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158335722
Molecular FormulaC74H63FN4O8
Molecular Weight1155.34 g/mol
Exact Mass1154.46
IUPAC Name3-[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
SMILESCc1ccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)cc1C.Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1C.Cc1ccc(F)cc1-n1ccc(-c2cccc(C(=O)O)c2)c1.Cc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/2C19H17NO2.C18H14FNO2.C18H15NO2/c1-13-3-8-18(11-14(13)2)20-10-9-17(12-20)15-4-6-16(7-5-15)19(21)22;1-13-6-7-18(10-14(13)2)20-9-8-17(12-20)15-4-3-5-16(11-15)19(21)22;1-12-5-6-16(19)10-17(12)20-8-7-15(11-20)13-3-2-4-14(9-13)18(21)22;1-13-3-2-4-17(11-13)19-10-9-16(12-19)14-5-7-15(8-6-14)18(20)21/h2*3-12H,1-2H3,(H,21,22);2-11H,1H3,(H,21,22);2-12H,1H3,(H,20,21)
InChIKeyGQNZHMDGFPHWJB-UHFFFAOYSA-N
XLogP17.36
TPSA168.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.34
LogP ≤ 517.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

3-[[6-[1-[(4-Fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 56589588
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
3-[[6-[1-[[4-(Trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682149
3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971
CID 146000258
CID 146000258
2-[3-(4-Methylphenyl)-1-(naphthalen-1-ylmethyl)indol-4-yl]benzoic acid
CID 164609218
3-[[6-[1-[(4-Phenylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682150
3-Fluoro-5-[[6-(5-fluoro-1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 145998996
3-Fluoro-5-[[6-(1-methylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 145999001
3-[[6-[1-(4-Fluorophenyl)indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 71592578
3-[[6-[1-[[4-(2-Fluorophenyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 129901093

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)cc1C.Cc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1C.Cc1ccc(F)cc1-n1ccc(-c2cccc(C(=O)O)c2)c1.Cc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 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?
The InChIKey is GQNZHMDGFPHWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17NO2.C18H14FNO2.C18H15NO2/c1-13-3-8-18(11-14(13)2)20-10-9-17(12-20)15-4-6-16(7-5-15)19(21)22;1-13-6-7-18(10-14(13)2)20-9-8-17(12-20)15-4-3-5-16(11-15)19(21)22;1-12-5-6-16(19)10-17(12)20-8-7-15(11-20)13-3-2-4-14(9-13)18(21)22;1-13-3-2-4-17(11-13)19-10-9-16(12-19)14-5-7-15(8-6-14)18(20)21/h2*3-12H,1-2H3,(H,21,22);2-11H,1H3,(H,21,22);2-12H,1H3,(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 1155.34 g/mol, XLogP of 17.36, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158335722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).