2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid

C27H26N2O4 — CID 4886660

IUPAC2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid
SMILESCOc1ccc(C2C(CC(=O)O)=C(Nc3ccc(C)cc3)C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2O4/c1-17-4-10-20(11-5-17)28-25-23(16-24(30)31)26(19-8-14-22(33-3)15-9-19)29(27(25)32)21-12-6-18(2)7-13-21/h4-15,26,28H,16H2,1-3H3,(H,30,31)
InChIKeyQWJPYONHZOMBJK-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.24
Rot. Bonds7

About 2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid

2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid (PubChem CID 4886660) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid
PubChem CID4886660
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid
SMILESCOc1ccc(C2C(CC(=O)O)=C(Nc3ccc(C)cc3)C(=O)N2c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2O4/c1-17-4-10-20(11-5-17)28-25-23(16-24(30)31)26(19-8-14-22(33-3)15-9-19)29(27(25)32)21-12-6-18(2)7-13-21/h4-15,26,28H,16H2,1-3H3,(H,30,31)
InChIKeyQWJPYONHZOMBJK-UHFFFAOYSA-N
XLogP5.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid with MolForge

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Related Compounds

ethyl 4-(4-methoxyanilino)-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162674101
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511
ethyl 4-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methyl-5-oxo-2H-pyrrole-2-carboxylate
CID 3516240
2-[4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]acetic acid
CID 155818026
(4S)-4-(4-methoxyphenyl)-1-phenylazetidine-2,3-dione
CID 23636202
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616825
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108576160
2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 3923601
1-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)azetidin-2-one
CID 75219177
methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 30845007
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162663143
5-(4-methoxyphenyl)-3-methyl-4-(4-methylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 73438724

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid (CID 4886660) is 2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid is COc1ccc(C2C(CC(=O)O)=C(Nc3ccc(C)cc3)C(=O)N2c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid?
The InChIKey is QWJPYONHZOMBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17-4-10-20(11-5-17)28-25-23(16-24(30)31)26(19-8-14-22(33-3)15-9-19)29(27(25)32)21-12-6-18(2)7-13-21/h4-15,26,28H,16H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid?
2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid has a molecular weight of 442.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid is sourced from PubChem (CID 4886660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).