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

C73H61FN4O8 — CID 157138995

IUPAC3-[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
SMILESCC(C)c1ccccc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.Cc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.Cc1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.O=C(O)c1cccc(-c2ccn(-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C20H19NO2.2C18H15NO2.C17H12FNO2/c1-14(2)18-5-3-4-6-19(18)21-12-11-17(13-21)15-7-9-16(10-8-15)20(22)23;1-13-4-2-7-17(10-13)19-9-8-16(12-19)14-5-3-6-15(11-14)18(20)21;1-13-5-2-3-8-17(13)19-10-9-16(12-19)14-6-4-7-15(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/h3-14H,1-2H3,(H,22,23);2*2-12H,1H3,(H,20,21);1-11H,(H,20,21)
InChIKeyAJYVACXCYYVGAM-UHFFFAOYSA-N
MW1141.31 g/mol
LogP17.25
Rot. Bonds13

About 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

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 (PubChem CID 157138995) has the molecular formula C73H61FN4O8 and a molecular weight of 1141.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID157138995
Molecular FormulaC73H61FN4O8
Molecular Weight1141.31 g/mol
Exact Mass1140.45
IUPAC Name3-[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
SMILESCC(C)c1ccccc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.Cc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.Cc1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.O=C(O)c1cccc(-c2ccn(-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C20H19NO2.2C18H15NO2.C17H12FNO2/c1-14(2)18-5-3-4-6-19(18)21-12-11-17(13-21)15-7-9-16(10-8-15)20(22)23;1-13-4-2-7-17(10-13)19-9-8-16(12-19)14-5-3-6-15(11-14)18(20)21;1-13-5-2-3-8-17(13)19-10-9-16(12-19)14-6-4-7-15(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/h3-14H,1-2H3,(H,22,23);2*2-12H,1H3,(H,20,21);1-11H,(H,20,21)
InChIKeyAJYVACXCYYVGAM-UHFFFAOYSA-N
XLogP17.25
TPSA168.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.31
LogP ≤ 517.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 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-((6-(1-((3-Methoxycarbonylphenyl)methyl)indol-6-yl)indol-1-yl)methyl)benzoic acid
CID 90682142
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-Methylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682167
3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971
CID 146000258
CID 146000258
3-[[1-[[6-[(3-Carboxyphenyl)methyl]indol-1-yl]methyl]indol-6-yl]methyl]benzoic acid
CID 46882047
3-[[6-(1-Benzylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682146
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccccc1-n1ccc(-c2ccc(C(=O)O)cc2)c1.Cc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.Cc1ccccc1-n1ccc(-c2cccc(C(=O)O)c2)c1.O=C(O)c1cccc(-c2ccn(-c3ccc(F)cc3)c2)c1.
What is the InChIKey of 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?
The InChIKey is AJYVACXCYYVGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2.2C18H15NO2.C17H12FNO2/c1-14(2)18-5-3-4-6-19(18)21-12-11-17(13-21)15-7-9-16(10-8-15)20(22)23;1-13-4-2-7-17(10-13)19-9-8-16(12-19)14-5-3-6-15(11-14)18(20)21;1-13-5-2-3-8-17(13)19-10-9-16(12-19)14-6-4-7-15(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/h3-14H,1-2H3,(H,22,23);2*2-12H,1H3,(H,20,21);1-11H,(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 1141.31 g/mol, XLogP of 17.25, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157138995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).