2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid

C25H18ClNO4 — CID 45105597

IUPAC2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
SMILESCOc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C25H18ClNO4/c1-31-20-10-7-16(8-11-20)13-18-14-23(17-5-3-2-4-6-17)27(24(18)28)19-9-12-22(26)21(15-19)25(29)30/h2-15H,1H3,(H,29,30)/b18-13+
InChIKeyQXWURBAUMIEJCV-QGOAFFKASA-N
MW431.88 g/mol
LogP5.52
Rot. Bonds5

About 2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid

2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid (PubChem CID 45105597) has the molecular formula C25H18ClNO4 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
PubChem CID45105597
Molecular FormulaC25H18ClNO4
Molecular Weight431.88 g/mol
Exact Mass431.09
IUPAC Name2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
SMILESCOc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C25H18ClNO4/c1-31-20-10-7-16(8-11-20)13-18-14-23(17-5-3-2-4-6-17)27(24(18)28)19-9-12-22(26)21(15-19)25(29)30/h2-15H,1H3,(H,29,30)/b18-13+
InChIKeyQXWURBAUMIEJCV-QGOAFFKASA-N
XLogP5.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.88
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid
CID 124647005
(3E)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
CID 46495790
2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 6617568
2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 3502812
methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate
CID 6617576
5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid
CID 1240291
2-hydroxy-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 6617588
(3E)-3-[(3-bromo-4-methoxyphenyl)methylidene]-1-naphthalen-2-yl-5-phenylpyrrol-2-one
CID 6300855
3-[(4-chlorophenyl)methylidene]-1-(4-fluorophenyl)-5-phenylpyrrol-2-one
CID 6617577
3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one
CID 6617573
2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid
CID 135391862
(3E)-1-(3-acetylphenyl)-3-[(3-bromo-4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
CID 45105568

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid (CID 45105597) is 2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid is COc1ccc(/C=C2\C=C(c3ccccc3)N(c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
The InChIKey is QXWURBAUMIEJCV-QGOAFFKASA-N. The full InChI is InChI=1S/C25H18ClNO4/c1-31-20-10-7-16(8-11-20)13-18-14-23(17-5-3-2-4-6-17)27(24(18)28)19-9-12-22(26)21(15-19)25(29)30/h2-15H,1H3,(H,29,30)/b18-13+.
What are the key properties of 2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid?
2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid has a molecular weight of 431.88 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 45105597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).