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

C27H21FN2O4 — CID 108601358

IUPAC4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C27H21FN2O4/c1-16(2)34-22-5-3-4-19(14-22)25(31)23-24(18-8-10-20(28)11-9-18)30(27(33)26(23)32)21-12-6-17(15-29)7-13-21/h3-14,16,24,31H,1-2H3/b25-23-
InChIKeyUQPVVFKVDXNHCI-BZZOAKBMSA-N
MW456.47 g/mol
LogP5.11
Rot. Bonds5

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

4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108601358) has the molecular formula C27H21FN2O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108601358
Molecular FormulaC27H21FN2O4
Molecular Weight456.47 g/mol
Exact Mass456.15
IUPAC Name4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(F)cc2)c1
InChIInChI=1S/C27H21FN2O4/c1-16(2)34-22-5-3-4-19(14-22)25(31)23-24(18-8-10-20(28)11-9-18)30(27(33)26(23)32)21-12-6-17(15-29)7-13-21/h3-14,16,24,31H,1-2H3/b25-23-
InChIKeyUQPVVFKVDXNHCI-BZZOAKBMSA-N
XLogP5.11
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.11
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-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576337
(4E)-1-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108679196
(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
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679369
4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-propan-2-yloxyphenyl)pyrrolidin-1-yl]benzonitrile
CID 108671543
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678504
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683700
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582213
4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108601376
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)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108601358) is 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is CC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(F)cc2)c1.
What is the InChIKey of 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is UQPVVFKVDXNHCI-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H21FN2O4/c1-16(2)34-22-5-3-4-19(14-22)25(31)23-24(18-8-10-20(28)11-9-18)30(27(33)26(23)32)21-12-6-17(15-29)7-13-21/h3-14,16,24,31H,1-2H3/b25-23-.
What are the key properties of 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 456.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-2-(4-fluorophenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108601358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).