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

C20H12ClNO2 — CID 54583292

IUPAC6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESC=Cc1ccccc1/C=C/c1c(C#N)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C20H12ClNO2/c1-2-13-5-3-4-6-14(13)7-9-16-17-11-15(21)8-10-19(17)24-20(23)18(16)12-22/h2-11H,1H2/b9-7+
InChIKeyZQLFOCCXRLHKMN-VQHVLOKHSA-N
MW333.77 g/mol
LogP5.13
Rot. Bonds3

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

6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile (PubChem CID 54583292) has the molecular formula C20H12ClNO2 and a molecular weight of 333.77 g/mol. Its IUPAC name is 6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile
PubChem CID54583292
Molecular FormulaC20H12ClNO2
Molecular Weight333.77 g/mol
Exact Mass333.06
IUPAC Name6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESC=Cc1ccccc1/C=C/c1c(C#N)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C20H12ClNO2/c1-2-13-5-3-4-6-14(13)7-9-16-17-11-15(21)8-10-19(17)24-20(23)18(16)12-22/h2-11H,1H2/b9-7+
InChIKeyZQLFOCCXRLHKMN-VQHVLOKHSA-N
XLogP5.13
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.77
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The IUPAC name of 6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile (CID 54583292) is 6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile is C=Cc1ccccc1/C=C/c1c(C#N)c(=O)oc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The InChIKey is ZQLFOCCXRLHKMN-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H12ClNO2/c1-2-13-5-3-4-6-14(13)7-9-16-17-11-15(21)8-10-19(17)24-20(23)18(16)12-22/h2-11H,1H2/b9-7+.
What are the key properties of 6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
6-chloro-4-[(E)-2-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile has a molecular weight of 333.77 g/mol, XLogP of 5.13, 3 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-(2-ethenylphenyl)ethenyl]-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 54583292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).