ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate

C28H26N2O6 — CID 58044873

IUPACethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(OC)=C(/C(=N\O)c3ccc(OC)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C28H26N2O6/c1-4-36-28(32)20-10-14-21(15-11-20)30-25(19-8-6-5-7-9-19)23(26(35-3)27(30)31)24(29-33)18-12-16-22(34-2)17-13-18/h5-17,25,33H,4H2,1-3H3/b29-24-
InChIKeyYTAWYWWLTGTANE-OLFWJLLRSA-N
MW486.52 g/mol
LogP4.74
Rot. Bonds8

About ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate

ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate (PubChem CID 58044873) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
PubChem CID58044873
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Nameethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(OC)=C(/C(=N\O)c3ccc(OC)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C28H26N2O6/c1-4-36-28(32)20-10-14-21(15-11-20)30-25(19-8-6-5-7-9-19)23(26(35-3)27(30)31)24(29-33)18-12-16-22(34-2)17-13-18/h5-17,25,33H,4H2,1-3H3/b29-24-
InChIKeyYTAWYWWLTGTANE-OLFWJLLRSA-N
XLogP4.74
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-methoxyanilino)-1-(4-methoxyphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162674101
ethyl 4-[(2S)-2-(3-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 1112578
ethyl 4-[(3Z)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697579
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
ethyl 4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697568
ethyl 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699252
ethyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699265
ethyl 4-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699262
ethyl 4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697519
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[(3Z)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697581
ethyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699236

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate (CID 58044873) is ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(OC)=C(/C(=N\O)c3ccc(OC)cc3)C2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
The InChIKey is YTAWYWWLTGTANE-OLFWJLLRSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-4-36-28(32)20-10-14-21(15-11-20)30-25(19-8-6-5-7-9-19)23(26(35-3)27(30)31)24(29-33)18-12-16-22(34-2)17-13-18/h5-17,25,33H,4H2,1-3H3/b29-24-.
What are the key properties of ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate?
ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate has a molecular weight of 486.52 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 58044873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).