2-(3-(4-Chlorophenyl)-1-(3-methoxyphenyl)-3-oxopropyl)malononitrile

HCID 3906808

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Basic information

CAS: 443360-07-4
Standard SMILES: COc1cccc(C(CC(=O)c2ccc(Cl)cc2)C(C#N)C#N)c1
InChIKey: ZJOCKWJYQSJGHO-UHFFFAOYSA-N
Molecular formula: C19H15ClN2O2
Average molar mass: 338.8 g/mol
Monoisotopic mass: 338.0822054

Names & identifiers

Preferred name: 2-(3-(4-Chlorophenyl)-1-(3-methoxyphenyl)-3-oxopropyl)malononitrile
IUPAC: 2-[3-(4-chlorophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]propanedinitrile

Names & synonyms

TimTec1_002006Oprea1_341270SCHEMBL11887413HMS1539L04AKOS002344891ST027130BRD-A94745163-001-01-5[3-(4-chlorophenyl)-1-(3-methoxyphenyl)-3-oxopropyl]methane-1,1-dicarbonitrile2-(3-(4-CHLOROPHENYL)-1-(3-METHOXYPHENYL)-3-OXOPROPYL)MALONONITRILE

Database identifiers

CAS: 443360-07-4
PubChem CID: 3906808
EC Number: 115-012-2

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 73.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 24
Formal charge: 0
Complexity: 508

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