4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C28H24N2O5 — CID 108579582

IUPAC4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2OC)cc1
InChIInChI=1S/C28H24N2O5/c1-3-16-35-21-14-10-19(11-15-21)26(31)24-25(22-6-4-5-7-23(22)34-2)30(28(33)27(24)32)20-12-8-18(17-29)9-13-20/h4-15,25,31H,3,16H2,1-2H3/b26-24-
InChIKeyJOCWJSWNLOUEIN-LCUIJRPUSA-N
MW468.51 g/mol
LogP4.98
Rot. Bonds7

About 4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108579582) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108579582
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2OC)cc1
InChIInChI=1S/C28H24N2O5/c1-3-16-35-21-14-10-19(11-15-21)26(31)24-25(22-6-4-5-7-23(22)34-2)30(28(33)27(24)32)20-12-8-18(17-29)9-13-20/h4-15,25,31H,3,16H2,1-2H3/b26-24-
InChIKeyJOCWJSWNLOUEIN-LCUIJRPUSA-N
XLogP4.98
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-(3-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108689042
4-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579595
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578634
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108667850
4-[(3Z)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108603011
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667123
4-[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108675344
4-[(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671585
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108614315
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579147
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
2-[4-[(3Z)-3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667642

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108579582) is 4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2OC)cc1.
What is the InChIKey of 4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is JOCWJSWNLOUEIN-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-3-16-35-21-14-10-19(11-15-21)26(31)24-25(22-6-4-5-7-23(22)34-2)30(28(33)27(24)32)20-12-8-18(17-29)9-13-20/h4-15,25,31H,3,16H2,1-2H3/b26-24-.
What are the key properties of 4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 468.51 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108579582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).