2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid

C24H19ClN2O3 — CID 3924438

IUPAC2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid
SMILESO=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O3/c25-17-13-11-16(12-14-17)23-20(15-21(28)29)22(26-18-7-3-1-4-8-18)24(30)27(23)19-9-5-2-6-10-19/h1-14,23,26H,15H2,(H,28,29)
InChIKeyIIQDAYIWPCEPHY-UHFFFAOYSA-N
MW418.88 g/mol
LogP5.27
Rot. Bonds6

About 2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid

2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid (PubChem CID 3924438) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid
PubChem CID3924438
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid
SMILESO=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O3/c25-17-13-11-16(12-14-17)23-20(15-21(28)29)22(26-18-7-3-1-4-8-18)24(30)27(23)19-9-5-2-6-10-19/h1-14,23,26H,15H2,(H,28,29)
InChIKeyIIQDAYIWPCEPHY-UHFFFAOYSA-N
XLogP5.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Rebamipide
CID 5042
GW 468816
CID 10303232
1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-fluorophenyl)-5-oxo-1-phenyl-4-(phenylamino)-
CID 3073462
Rebamipide, (R)-
CID 969464
1-benzyl-3-[(4-chlorophenyl)amino]-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
CID 24768117
1,4-Benzodiazepine-2,5-dione antagonist, 2
CID 44176185
(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 9829096
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 10257083
(S)-2-[((R)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 44278999
3-(4-Chloro-benzoylamino)-3-(4-dimethylamino-phenyl)-propionic acid
CID 648865
Alanine, N-((4-(bis(2-chloroethyl)amino)phenyl)acetyl)-3-(p-chlorophenyl)-, DL-
CID 41416
1H-Pyrrole-3-acetic acid, 2,5-dihydro-2-(4-bromophenyl)-5-oxo-1-phenyl-4-(phenylamino)-
CID 2868636

Frequently Asked Questions

What is the IUPAC name of 2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid (CID 3924438) is 2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid is O=C(O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid?
The InChIKey is IIQDAYIWPCEPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c25-17-13-11-16(12-14-17)23-20(15-21(28)29)22(26-18-7-3-1-4-8-18)24(30)27(23)19-9-5-2-6-10-19/h1-14,23,26H,15H2,(H,28,29).
What are the key properties of 2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid?
2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid has a molecular weight of 418.88 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-anilino-2-(4-chlorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]acetic acid is sourced from PubChem (CID 3924438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).