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

C24H17Br2ClN2O3 — CID 3073461

IUPAC2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid
SMILESO=C(O)CC1=C(Nc2ccc(Br)cc2)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H17Br2ClN2O3/c25-15-3-9-18(10-4-15)28-22-20(13-21(30)31)23(14-1-7-17(27)8-2-14)29(24(22)32)19-11-5-16(26)6-12-19/h1-12,23,28H,13H2,(H,30,31)
InChIKeyYWXLBGLXRGESIC-UHFFFAOYSA-N
MW576.67 g/mol
LogP6.79
Rot. Bonds6

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

2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid (PubChem CID 3073461) has the molecular formula C24H17Br2ClN2O3 and a molecular weight of 576.67 g/mol. Its IUPAC name is 2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid
PubChem CID3073461
Molecular FormulaC24H17Br2ClN2O3
Molecular Weight576.67 g/mol
Exact Mass573.93
IUPAC Name2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid
SMILESO=C(O)CC1=C(Nc2ccc(Br)cc2)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H17Br2ClN2O3/c25-15-3-9-18(10-4-15)28-22-20(13-21(30)31)23(14-1-7-17(27)8-2-14)29(24(22)32)19-11-5-16(26)6-12-19/h1-12,23,28H,13H2,(H,30,31)
InChIKeyYWXLBGLXRGESIC-UHFFFAOYSA-N
XLogP6.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid (CID 3073461) is 2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid is O=C(O)CC1=C(Nc2ccc(Br)cc2)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid?
The InChIKey is YWXLBGLXRGESIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Br2ClN2O3/c25-15-3-9-18(10-4-15)28-22-20(13-21(30)31)23(14-1-7-17(27)8-2-14)29(24(22)32)19-11-5-16(26)6-12-19/h1-12,23,28H,13H2,(H,30,31).
What are the key properties of 2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid?
2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid has a molecular weight of 576.67 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromoanilino)-1-(4-bromophenyl)-2-(4-chlorophenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid is sourced from PubChem (CID 3073461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).