4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid

C26H23NO4 — CID 50774191

IUPAC4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid
SMILESCc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)C2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H23NO4/c1-16-3-7-18(8-4-16)15-27-23(20-11-13-21(14-12-20)26(30)31)22(24(28)25(27)29)19-9-5-17(2)6-10-19/h3-14,23,28H,15H2,1-2H3,(H,30,31)
InChIKeyPBPLRNZALXOESN-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.05
Rot. Bonds5

About 4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid

4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid (PubChem CID 50774191) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid
PubChem CID50774191
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid
SMILESCc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)C2c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H23NO4/c1-16-3-7-18(8-4-16)15-27-23(20-11-13-21(14-12-20)26(30)31)22(24(28)25(27)29)19-9-5-17(2)6-10-19/h3-14,23,28H,15H2,1-2H3,(H,30,31)
InChIKeyPBPLRNZALXOESN-UHFFFAOYSA-N
XLogP5.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
CID 50774285
4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
CID 50774213
(2S)-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072901
1-[(4-chlorophenyl)methyl]-4-hydroxy-2-(4-methylphenyl)-3-phenyl-2H-pyrrol-5-one
CID 45031876
(2S)-2-(4-ethylphenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94072919
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 51982027
(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)-2-phenyl-2H-pyrrol-5-one
CID 51982059
(2R)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 51982033
2-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 45031837
(2R)-1-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94073298
methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 94073158
(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072923

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid (CID 50774191) is 4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid is Cc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)C2c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid?
The InChIKey is PBPLRNZALXOESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-16-3-7-18(8-4-16)15-27-23(20-11-13-21(14-12-20)26(30)31)22(24(28)25(27)29)19-9-5-17(2)6-10-19/h3-14,23,28H,15H2,1-2H3,(H,30,31).
What are the key properties of 4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid?
4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid has a molecular weight of 413.47 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 50774191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).