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

C21H19BrN2O5 — CID 3923601

IUPAC2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCOc1ccc(NC2=C(C(C)=O)C(c3ccc(Br)cc3)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C21H19BrN2O5/c1-12(25)18-19(23-15-7-9-16(29-2)10-8-15)21(28)24(11-17(26)27)20(18)13-3-5-14(22)6-4-13/h3-10,20,23H,11H2,1-2H3,(H,26,27)
InChIKeyGCRUBXVOLGZDNF-UHFFFAOYSA-N
MW459.30 g/mol
LogP3.38
Rot. Bonds7

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

2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid (PubChem CID 3923601) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is 2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid
PubChem CID3923601
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Name2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCOc1ccc(NC2=C(C(C)=O)C(c3ccc(Br)cc3)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C21H19BrN2O5/c1-12(25)18-19(23-15-7-9-16(29-2)10-8-15)21(28)24(11-17(26)27)20(18)13-3-5-14(22)6-4-13/h3-10,20,23H,11H2,1-2H3,(H,26,27)
InChIKeyGCRUBXVOLGZDNF-UHFFFAOYSA-N
XLogP3.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,6R)-4-(4-bromoanilino)-1-(4-bromophenyl)-2,6-bis(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 122183202
4-[(2S)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 875512
2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 673040
2-[2-(4-methoxyphenyl)-4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2H-pyrrol-3-yl]acetic acid
CID 4886660
2-[(2R)-3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 786135
3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 3584977
ethyl 4-(4-methoxyanilino)-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162674101
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 1361549
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1112525
(4E,5S)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375550
ethyl 4-(4-bromoanilino)-1-(4-bromophenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162663143
methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
CID 787706

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid (CID 3923601) is 2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid is COc1ccc(NC2=C(C(C)=O)C(c3ccc(Br)cc3)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid?
The InChIKey is GCRUBXVOLGZDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c1-12(25)18-19(23-15-7-9-16(29-2)10-8-15)21(28)24(11-17(26)27)20(18)13-3-5-14(22)6-4-13/h3-10,20,23H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid?
2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid has a molecular weight of 459.30 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-2-(4-bromophenyl)-4-(4-methoxyanilino)-5-oxo-2H-pyrrol-1-yl]acetic acid is sourced from PubChem (CID 3923601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).