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

C19H12ClNO3 — CID 54586171

IUPAC6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESCOc1ccccc1/C=C/c1c(C#N)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C19H12ClNO3/c1-23-17-5-3-2-4-12(17)6-8-14-15-10-13(20)7-9-18(15)24-19(22)16(14)11-21/h2-10H,1H3/b8-6+
InChIKeyKWIMHCNQPHIGDT-SOFGYWHQSA-N
MW337.76 g/mol
LogP4.50
Rot. Bonds3

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

6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile (PubChem CID 54586171) has the molecular formula C19H12ClNO3 and a molecular weight of 337.76 g/mol. Its IUPAC name is 6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile
PubChem CID54586171
Molecular FormulaC19H12ClNO3
Molecular Weight337.76 g/mol
Exact Mass337.05
IUPAC Name6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESCOc1ccccc1/C=C/c1c(C#N)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C19H12ClNO3/c1-23-17-5-3-2-4-12(17)6-8-14-15-10-13(20)7-9-18(15)24-19(22)16(14)11-21/h2-10H,1H3/b8-6+
InChIKeyKWIMHCNQPHIGDT-SOFGYWHQSA-N
XLogP4.50
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The IUPAC name of 6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile (CID 54586171) is 6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile is COc1ccccc1/C=C/c1c(C#N)c(=O)oc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The InChIKey is KWIMHCNQPHIGDT-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H12ClNO3/c1-23-17-5-3-2-4-12(17)6-8-14-15-10-13(20)7-9-18(15)24-19(22)16(14)11-21/h2-10H,1H3/b8-6+.
What are the key properties of 6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile has a molecular weight of 337.76 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 54586171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).