6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile

C18H9ClFNO2 — CID 54582283

IUPAC6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESN#Cc1c(/C=C/c2ccc(F)cc2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H9ClFNO2/c19-12-4-8-17-15(9-12)14(16(10-21)18(22)23-17)7-3-11-1-5-13(20)6-2-11/h1-9H/b7-3+
InChIKeyYSZROYSOLUPIQF-XVNBXDOJSA-N
MW325.73 g/mol
LogP4.63
Rot. Bonds2

About 6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile

6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile (PubChem CID 54582283) has the molecular formula C18H9ClFNO2 and a molecular weight of 325.73 g/mol. Its IUPAC name is 6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
PubChem CID54582283
Molecular FormulaC18H9ClFNO2
Molecular Weight325.73 g/mol
Exact Mass325.03
IUPAC Name6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESN#Cc1c(/C=C/c2ccc(F)cc2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H9ClFNO2/c19-12-4-8-17-15(9-12)14(16(10-21)18(22)23-17)7-3-11-1-5-13(20)6-2-11/h1-9H/b7-3+
InChIKeyYSZROYSOLUPIQF-XVNBXDOJSA-N
XLogP4.63
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The IUPAC name of 6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile (CID 54582283) is 6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile is N#Cc1c(/C=C/c2ccc(F)cc2)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The InChIKey is YSZROYSOLUPIQF-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H9ClFNO2/c19-12-4-8-17-15(9-12)14(16(10-21)18(22)23-17)7-3-11-1-5-13(20)6-2-11/h1-9H/b7-3+.
What are the key properties of 6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile has a molecular weight of 325.73 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 54582283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).