5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid

C27H21NO6 — CID 1240291

IUPAC5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(O)c(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C27H21NO6/c1-2-34-27(33)19-10-8-17(9-11-19)14-20-15-23(18-6-4-3-5-7-18)28(25(20)30)21-12-13-24(29)22(16-21)26(31)32/h3-16,29H,2H2,1H3,(H,31,32)/b20-14-
InChIKeyPUXUSQZZXAPJLD-ZHZULCJRSA-N
MW455.47 g/mol
LogP4.74
Rot. Bonds6

About 5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid

5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid (PubChem CID 1240291) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is 5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid
PubChem CID1240291
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Name5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid
SMILESCCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(O)c(C(=O)O)c3)C2=O)cc1
InChIInChI=1S/C27H21NO6/c1-2-34-27(33)19-10-8-17(9-11-19)14-20-15-23(18-6-4-3-5-7-18)28(25(20)30)21-12-13-24(29)22(16-21)26(31)32/h3-16,29H,2H2,1H3,(H,31,32)/b20-14-
InChIKeyPUXUSQZZXAPJLD-ZHZULCJRSA-N
XLogP4.74
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate
CID 1083587
2-chloro-5-[(3E)-3-[(4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 45105597
ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate
CID 3115734
2-chloro-4-[3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 3502812
2-chloro-5-[3-[(4-nitrophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 6617568
2-chloro-5-[(3Z)-5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-2-oxopyrrol-1-yl]benzoic acid
CID 124647005
ethyl 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate
CID 3123642
methyl 5-[3-[(3-bromo-4-methoxyphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-chlorobenzoate
CID 6617576
(3E)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylidene]-5-phenylpyrrol-2-one
CID 46495790
3-[(4-chlorophenyl)methylidene]-1-(4-methyl-3-nitrophenyl)-5-phenylpyrrol-2-one
CID 6617559
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
3-[(3-bromo-4-methoxyphenyl)methylidene]-1,5-diphenylpyrrol-2-one
CID 6617573

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid (CID 1240291) is 5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid is CCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(O)c(C(=O)O)c3)C2=O)cc1.
What is the InChIKey of 5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is PUXUSQZZXAPJLD-ZHZULCJRSA-N. The full InChI is InChI=1S/C27H21NO6/c1-2-34-27(33)19-10-8-17(9-11-19)14-20-15-23(18-6-4-3-5-7-18)28(25(20)30)21-12-13-24(29)22(16-21)26(31)32/h3-16,29H,2H2,1H3,(H,31,32)/b20-14-.
What are the key properties of 5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid?
5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 455.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 1240291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).