[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate

C24H17ClFNO3 — CID 39114785

IUPAC[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate
SMILESCOc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1OC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C24H17ClFNO3/c1-29-23-12-17(11-19(15-27)18-3-2-4-20(25)14-18)7-10-22(23)30-24(28)13-16-5-8-21(26)9-6-16/h2-12,14H,13H2,1H3/b19-11-
InChIKeyFGLXJIAHTJRIHN-ODLFYWEKSA-N
MW421.86 g/mol
LogP5.70
Rot. Bonds6

About [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate

[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate (PubChem CID 39114785) has the molecular formula C24H17ClFNO3 and a molecular weight of 421.86 g/mol. Its IUPAC name is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate
PubChem CID39114785
Molecular FormulaC24H17ClFNO3
Molecular Weight421.86 g/mol
Exact Mass421.09
IUPAC Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate
SMILESCOc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1OC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C24H17ClFNO3/c1-29-23-12-17(11-19(15-27)18-3-2-4-20(25)14-18)7-10-22(23)30-24(28)13-16-5-8-21(26)9-6-16/h2-12,14H,13H2,1H3/b19-11-
InChIKeyFGLXJIAHTJRIHN-ODLFYWEKSA-N
XLogP5.70
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.86
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 39114770
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2-chlorophenoxy)acetate
CID 39114812
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 39114761
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-fluorophenyl)acetate
CID 39115441
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate
CID 39114795
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 39114296
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19166033
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398458

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate (CID 39114785) is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate is COc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1OC(=O)Cc1ccc(F)cc1.
What is the InChIKey of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate?
The InChIKey is FGLXJIAHTJRIHN-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H17ClFNO3/c1-29-23-12-17(11-19(15-27)18-3-2-4-20(25)14-18)7-10-22(23)30-24(28)13-16-5-8-21(26)9-6-16/h2-12,14H,13H2,1H3/b19-11-.
What are the key properties of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate?
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate has a molecular weight of 421.86 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 39114785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).