4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile

C27H21ClN2O4 — CID 108689019

IUPAC4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
SMILESCCCOc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)c1
InChIInChI=1S/C27H21ClN2O4/c1-2-13-34-22-8-4-5-18(15-22)24-23(25(31)19-6-3-7-20(28)14-19)26(32)27(33)30(24)21-11-9-17(16-29)10-12-21/h3-12,14-15,24,31H,2,13H2,1H3/b25-23-
InChIKeyJGVBENKOFWUFQD-BZZOAKBMSA-N
MW472.93 g/mol
LogP5.63
Rot. Bonds6

About 4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile

4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 108689019) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is 4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
PubChem CID108689019
Molecular FormulaC27H21ClN2O4
Molecular Weight472.93 g/mol
Exact Mass472.12
IUPAC Name4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
SMILESCCCOc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)c1
InChIInChI=1S/C27H21ClN2O4/c1-2-13-34-22-8-4-5-18(15-22)24-23(25(31)19-6-3-7-20(28)14-19)26(32)27(33)30(24)21-11-9-17(16-29)10-12-21/h3-12,14-15,24,31H,2,13H2,1H3/b25-23-
InChIKeyJGVBENKOFWUFQD-BZZOAKBMSA-N
XLogP5.63
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.63
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

4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671549
4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108689042
4-[(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671585
4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
CID 108626766
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108596216
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108618855
4-[(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108689057
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108577761
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618594
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584207
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638337
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639053

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile (CID 108689019) is 4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile is CCCOc1cccc(C2/C(=C(/O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is JGVBENKOFWUFQD-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c1-2-13-34-22-8-4-5-18(15-22)24-23(25(31)19-6-3-7-20(28)14-19)26(32)27(33)30(24)21-11-9-17(16-29)10-12-21/h3-12,14-15,24,31H,2,13H2,1H3/b25-23-.
What are the key properties of 4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile?
4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 472.93 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108689019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).