[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate

C18H12Cl3NO3 — CID 39113423

IUPAC[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate
SMILESCOc1ccccc1/C(C#N)=C\c1ccc(OC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H12Cl3NO3/c1-24-16-5-3-2-4-15(16)13(11-22)10-12-6-8-14(9-7-12)25-17(23)18(19,20)21/h2-10H,1H3/b13-10-
InChIKeySDPYLQZQDNMABH-RAXLEYEMSA-N
MW396.66 g/mol
LogP5.03
Rot. Bonds4

About [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate

[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate (PubChem CID 39113423) has the molecular formula C18H12Cl3NO3 and a molecular weight of 396.66 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate
PubChem CID39113423
Molecular FormulaC18H12Cl3NO3
Molecular Weight396.66 g/mol
Exact Mass394.99
IUPAC Name[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate
SMILESCOc1ccccc1/C(C#N)=C\c1ccc(OC(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C18H12Cl3NO3/c1-24-16-5-3-2-4-15(16)13(11-22)10-12-6-8-14(9-7-12)25-17(23)18(19,20)21/h2-10H,1H3/b13-10-
InChIKeySDPYLQZQDNMABH-RAXLEYEMSA-N
XLogP5.03
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate
CID 39113486
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-cyclohexylpropanoate
CID 39113383
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate
CID 39114006
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 39114369
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
CID 39115127
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate
CID 39114036
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
(E)-2-(2-ethyl-3-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 102248897
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39115104
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115141

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate (CID 39113423) is [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate is COc1ccccc1/C(C#N)=C\c1ccc(OC(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate?
The InChIKey is SDPYLQZQDNMABH-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H12Cl3NO3/c1-24-16-5-3-2-4-15(16)13(11-22)10-12-6-8-14(9-7-12)25-17(23)18(19,20)21/h2-10H,1H3/b13-10-.
What are the key properties of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate?
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate has a molecular weight of 396.66 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2,2-trichloroacetate is sourced from PubChem (CID 39113423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).