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

C18H9Cl2NO2 — CID 54581255

IUPAC6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESN#Cc1c(/C=C/c2ccc(Cl)cc2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H9Cl2NO2/c19-12-4-1-11(2-5-12)3-7-14-15-9-13(20)6-8-17(15)23-18(22)16(14)10-21/h1-9H/b7-3+
InChIKeyLJYJGXSZGPAJOF-XVNBXDOJSA-N
MW342.18 g/mol
LogP5.14
Rot. Bonds2

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

6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile (PubChem CID 54581255) has the molecular formula C18H9Cl2NO2 and a molecular weight of 342.18 g/mol. Its IUPAC name is 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
PubChem CID54581255
Molecular FormulaC18H9Cl2NO2
Molecular Weight342.18 g/mol
Exact Mass341.00
IUPAC Name6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESN#Cc1c(/C=C/c2ccc(Cl)cc2)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C18H9Cl2NO2/c19-12-4-1-11(2-5-12)3-7-14-15-9-13(20)6-8-17(15)23-18(22)16(14)10-21/h1-9H/b7-3+
InChIKeyLJYJGXSZGPAJOF-XVNBXDOJSA-N
XLogP5.14
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.18
LogP ≤ 55.14
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-chlorophenyl)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-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The IUPAC name of 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile (CID 54581255) is 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile is N#Cc1c(/C=C/c2ccc(Cl)cc2)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The InChIKey is LJYJGXSZGPAJOF-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H9Cl2NO2/c19-12-4-1-11(2-5-12)3-7-14-15-9-13(20)6-8-17(15)23-18(22)16(14)10-21/h1-9H/b7-3+.
What are the key properties of 6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
6-chloro-4-[(E)-2-(4-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile has a molecular weight of 342.18 g/mol, XLogP of 5.14, 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-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 54581255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).