4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid

C22H19NO6 — CID 102468125

IUPAC4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19NO6/c1-3-29-22(27)18-17(12-13-4-6-15(7-5-13)21(25)26)20(24)23-19(18)14-8-10-16(28-2)11-9-14/h4-12H,3H2,1-2H3,(H,23,24)(H,25,26)/b17-12-
InChIKeyCOQRIBXMCPTVBL-ATVHPVEESA-N
MW393.40 g/mol
LogP2.88
Rot. Bonds6

About 4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid

4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid (PubChem CID 102468125) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid
PubChem CID102468125
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19NO6/c1-3-29-22(27)18-17(12-13-4-6-15(7-5-13)21(25)26)20(24)23-19(18)14-8-10-16(28-2)11-9-14/h4-12H,3H2,1-2H3,(H,23,24)(H,25,26)/b17-12-
InChIKeyCOQRIBXMCPTVBL-ATVHPVEESA-N
XLogP2.88
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.88
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'}

Analyze 4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid with MolForge

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Related Compounds

ethyl 4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2288324
ethyl acetate;4-methoxybenzoic acid
CID 158342660
ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373560
ethyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058223
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 694644
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
4-[[1-(4-chlorophenyl)-4-ethoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 3781826
ethyl 2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 2067554
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
CID 175299226

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid (CID 102468125) is 4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid is CCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)/C1=C\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid?
The InChIKey is COQRIBXMCPTVBL-ATVHPVEESA-N. The full InChI is InChI=1S/C22H19NO6/c1-3-29-22(27)18-17(12-13-4-6-15(7-5-13)21(25)26)20(24)23-19(18)14-8-10-16(28-2)11-9-14/h4-12H,3H2,1-2H3,(H,23,24)(H,25,26)/b17-12-.
What are the key properties of 4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid?
4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid has a molecular weight of 393.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-ethoxycarbonyl-5-(4-methoxyphenyl)-2-oxo-1H-pyrrol-3-ylidene]methyl]benzoic acid is sourced from PubChem (CID 102468125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).