[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C25H17ClFNO3 — CID 39114230

IUPAC[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClFNO3/c1-30-24-15-18(14-19(16-28)21-4-2-3-5-22(21)27)8-12-23(24)31-25(29)13-9-17-6-10-20(26)11-7-17/h2-15H,1H3/b13-9+,19-14-
InChIKeyWORNTXMMAHIHPV-VOVVEXOKSA-N
MW433.87 g/mol
LogP6.17
Rot. Bonds6

About [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 39114230) has the molecular formula C25H17ClFNO3 and a molecular weight of 433.87 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID39114230
Molecular FormulaC25H17ClFNO3
Molecular Weight433.87 g/mol
Exact Mass433.09
IUPAC Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1OC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClFNO3/c1-30-24-15-18(14-19(16-28)21-4-2-3-5-22(21)27)8-12-23(24)31-25(29)13-9-17-6-10-20(26)11-7-17/h2-15H,1H3/b13-9+,19-14-
InChIKeyWORNTXMMAHIHPV-VOVVEXOKSA-N
XLogP6.17
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.87
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 39114232
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19170645
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39114453
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-chloro-6-fluorobenzoate
CID 39114418
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate
CID 39114181
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4247745
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate
CID 39113486
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 39114230) is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is COc1cc(/C=C(/C#N)c2ccccc2F)ccc1OC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is WORNTXMMAHIHPV-VOVVEXOKSA-N. The full InChI is InChI=1S/C25H17ClFNO3/c1-30-24-15-18(14-19(16-28)21-4-2-3-5-22(21)27)8-12-23(24)31-25(29)13-9-17-6-10-20(26)11-7-17/h2-15H,1H3/b13-9+,19-14-.
What are the key properties of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 433.87 g/mol, XLogP of 6.17, 6 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-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 39114230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).