ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate

C27H21Cl2NO5 — CID 108694469

IUPACethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccccc2)cc1
InChIInChI=1S/C27H21Cl2NO5/c1-2-35-27(34)18-10-8-16(9-11-18)15-30-23(17-6-4-3-5-7-17)22(25(32)26(30)33)24(31)19-12-13-20(28)21(29)14-19/h3-14,23,31H,2,15H2,1H3/b24-22-
InChIKeySGBUBFCDGPKKNV-GYHWCHFESA-N
MW510.37 g/mol
LogP5.79
Rot. Bonds6

About ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate

ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 108694469) has the molecular formula C27H21Cl2NO5 and a molecular weight of 510.37 g/mol. Its IUPAC name is ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
PubChem CID108694469
Molecular FormulaC27H21Cl2NO5
Molecular Weight510.37 g/mol
Exact Mass509.08
IUPAC Nameethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccccc2)cc1
InChIInChI=1S/C27H21Cl2NO5/c1-2-35-27(34)18-10-8-16(9-11-18)15-30-23(17-6-4-3-5-7-17)22(25(32)26(30)33)24(31)19-12-13-20(28)21(29)14-19/h3-14,23,31H,2,15H2,1H3/b24-22-
InChIKeySGBUBFCDGPKKNV-GYHWCHFESA-N
XLogP5.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.37
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694470
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
ethyl 4-[[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713294
ethyl 4-[[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713290
ethyl 4-[[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708190
4-[[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108717942
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599535
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584936
propyl 4-[[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724139
ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694450
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597937
4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598566

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate (CID 108694469) is ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate?
The InChIKey is SGBUBFCDGPKKNV-GYHWCHFESA-N. The full InChI is InChI=1S/C27H21Cl2NO5/c1-2-35-27(34)18-10-8-16(9-11-18)15-30-23(17-6-4-3-5-7-17)22(25(32)26(30)33)24(31)19-12-13-20(28)21(29)14-19/h3-14,23,31H,2,15H2,1H3/b24-22-.
What are the key properties of ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate?
ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 510.37 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108694469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).