2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid

C25H18ClNO3 — CID 135391862

IUPAC2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid
SMILESCc1ccc(C2=C/C(=C\c3ccccc3)C(=O)N2c2ccccc2C(=O)O)cc1Cl
InChIInChI=1S/C25H18ClNO3/c1-16-11-12-18(14-21(16)26)23-15-19(13-17-7-3-2-4-8-17)24(28)27(23)22-10-6-5-9-20(22)25(29)30/h2-15H,1H3,(H,29,30)/b19-13+
InChIKeyVCNMAAFBULYNCC-CPNJWEJPSA-N
MW415.88 g/mol
LogP5.82
Rot. Bonds4

About 2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid

2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid (PubChem CID 135391862) has the molecular formula C25H18ClNO3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid
PubChem CID135391862
Molecular FormulaC25H18ClNO3
Molecular Weight415.88 g/mol
Exact Mass415.10
IUPAC Name2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid
SMILESCc1ccc(C2=C/C(=C\c3ccccc3)C(=O)N2c2ccccc2C(=O)O)cc1Cl
InChIInChI=1S/C25H18ClNO3/c1-16-11-12-18(14-21(16)26)23-15-19(13-17-7-3-2-4-8-17)24(28)27(23)22-10-6-5-9-20(22)25(29)30/h2-15H,1H3,(H,29,30)/b19-13+
InChIKeyVCNMAAFBULYNCC-CPNJWEJPSA-N
XLogP5.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid?
The IUPAC name of 2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid (CID 135391862) is 2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid is Cc1ccc(C2=C/C(=C\c3ccccc3)C(=O)N2c2ccccc2C(=O)O)cc1Cl.
What is the InChIKey of 2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid?
The InChIKey is VCNMAAFBULYNCC-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H18ClNO3/c1-16-11-12-18(14-21(16)26)23-15-19(13-17-7-3-2-4-8-17)24(28)27(23)22-10-6-5-9-20(22)25(29)30/h2-15H,1H3,(H,29,30)/b19-13+.
What are the key properties of 2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid?
2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid has a molecular weight of 415.88 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-benzylidene-5-(3-chloro-4-methylphenyl)-2-oxopyrrol-1-yl]benzoic acid is sourced from PubChem (CID 135391862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).