4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile

C18H9Cl2NO2 — CID 10688645

IUPAC4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESN#Cc1c(/C=C/c2ccc(Cl)cc2Cl)c2ccccc2oc1=O
InChIInChI=1S/C18H9Cl2NO2/c19-12-7-5-11(16(20)9-12)6-8-13-14-3-1-2-4-17(14)23-18(22)15(13)10-21/h1-9H/b8-6+
InChIKeyISIXFSUAQXULCZ-SOFGYWHQSA-N
MW342.18 g/mol
LogP5.14
Rot. Bonds2

About 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile

4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile (PubChem CID 10688645) has the molecular formula C18H9Cl2NO2 and a molecular weight of 342.18 g/mol. Its IUPAC name is 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
PubChem CID10688645
Molecular FormulaC18H9Cl2NO2
Molecular Weight342.18 g/mol
Exact Mass341.00
IUPAC Name4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESN#Cc1c(/C=C/c2ccc(Cl)cc2Cl)c2ccccc2oc1=O
InChIInChI=1S/C18H9Cl2NO2/c19-12-7-5-11(16(20)9-12)6-8-13-14-3-1-2-4-17(14)23-18(22)15(13)10-21/h1-9H/b8-6+
InChIKeyISIXFSUAQXULCZ-SOFGYWHQSA-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'}

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Related Compounds

4-[(E)-2-(2-chlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile
CID 10542788
(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1039920
2-[2-(2,4-dichlorophenyl)ethenyl]-1,3-benzoxazole
CID 3767247
4-hydrazinyl-2-oxochromene-3-carbonitrile
CID 71337522
2,4-dichloro-1-(2-phenylethenyl)benzene
CID 66779322
[2-benzoyl-3-[(E)-2-(2,4-dichlorophenyl)ethenyl]-5-methylfuro[3,2-f][1]benzofuran-6-yl]-phenylmethanone
CID 11753199
2-oxo-4-pent-4-enylchromene-3-carbonitrile
CID 102371513
6-(1-benzofuran-2-yl)-4-(2,4-dichlorophenyl)-2-methoxypyridine-3-carbonitrile
CID 127030322
2,4-dichloro-1-(2-chloroethenyl)benzene
CID 609851
3-(2,4-dichlorophenyl)prop-2-enal
CID 4193011
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 5185948
3-(2-chlorophenyl)-2-[2-(2,4-dichlorophenyl)ethenyl]quinazolin-4-one
CID 3843780

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The IUPAC name of 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile (CID 10688645) is 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The canonical SMILES for 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile is N#Cc1c(/C=C/c2ccc(Cl)cc2Cl)c2ccccc2oc1=O.
What is the InChIKey of 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The InChIKey is ISIXFSUAQXULCZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H9Cl2NO2/c19-12-7-5-11(16(20)9-12)6-8-13-14-3-1-2-4-17(14)23-18(22)15(13)10-21/h1-9H/b8-6+.
What are the key properties of 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile?
4-[(E)-2-(2,4-dichlorophenyl)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 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 10688645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).