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

C28H24N2O5 — CID 108576337

IUPAC4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1ccc(C2/C(=C(/O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H24N2O5/c1-17(2)35-23-6-4-5-20(15-23)26(31)24-25(19-9-13-22(34-3)14-10-19)30(28(33)27(24)32)21-11-7-18(16-29)8-12-21/h4-15,17,25,31H,1-3H3/b26-24-
InChIKeyKZAQHQSKFWFIFT-LCUIJRPUSA-N
MW468.51 g/mol
LogP4.98
Rot. Bonds6

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

4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108576337) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108576337
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1ccc(C2/C(=C(/O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H24N2O5/c1-17(2)35-23-6-4-5-20(15-23)26(31)24-25(19-9-13-22(34-3)14-10-19)30(28(33)27(24)32)21-11-7-18(16-29)8-12-21/h4-15,17,25,31H,1-3H3/b26-24-
InChIKeyKZAQHQSKFWFIFT-LCUIJRPUSA-N
XLogP4.98
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108601358
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582213
methyl 2-[4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108697448
4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671181
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679712
4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671549
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655474
(4Z)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721419
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671414
4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671543
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683700
4-[(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671585

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108576337) is 4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is COc1ccc(C2/C(=C(/O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is KZAQHQSKFWFIFT-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-17(2)35-23-6-4-5-20(15-23)26(31)24-25(19-9-13-22(34-3)14-10-19)30(28(33)27(24)32)21-11-7-18(16-29)8-12-21/h4-15,17,25,31H,1-3H3/b26-24-.
What are the key properties of 4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 468.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108576337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).