[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate

C25H18Cl3NO3 — CID 39113898

IUPAC[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESN#C/C(=C/c1ccc(OC(=O)CCCOc2ccc(Cl)cc2Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl3NO3/c26-20-7-5-18(6-8-20)19(16-29)14-17-3-10-22(11-4-17)32-25(30)2-1-13-31-24-12-9-21(27)15-23(24)28/h3-12,14-15H,1-2,13H2/b19-14-
InChIKeyBOVPPJVRFLXOSD-RGEXLXHISA-N
MW486.78 g/mol
LogP7.48
Rot. Bonds8

About [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate

[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 39113898) has the molecular formula C25H18Cl3NO3 and a molecular weight of 486.78 g/mol. Its IUPAC name is [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID39113898
Molecular FormulaC25H18Cl3NO3
Molecular Weight486.78 g/mol
Exact Mass485.04
IUPAC Name[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESN#C/C(=C/c1ccc(OC(=O)CCCOc2ccc(Cl)cc2Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl3NO3/c26-20-7-5-18(6-8-20)19(16-29)14-17-3-10-22(11-4-17)32-25(30)2-1-13-31-24-12-9-21(27)15-23(24)28/h3-12,14-15H,1-2,13H2/b19-14-
InChIKeyBOVPPJVRFLXOSD-RGEXLXHISA-N
XLogP7.48
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 39115048
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate
CID 39113811
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
[4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate
CID 19218965
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19166033
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 39114296
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
CID 39113964
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 19184459
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate
CID 39113841
(4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate
CID 2471189
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate (CID 39113898) is [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate is N#C/C(=C/c1ccc(OC(=O)CCCOc2ccc(Cl)cc2Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is BOVPPJVRFLXOSD-RGEXLXHISA-N. The full InChI is InChI=1S/C25H18Cl3NO3/c26-20-7-5-18(6-8-20)19(16-29)14-17-3-10-22(11-4-17)32-25(30)2-1-13-31-24-12-9-21(27)15-23(24)28/h3-12,14-15H,1-2,13H2/b19-14-.
What are the key properties of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate?
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 486.78 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 39113898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).