[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate

C23H15Cl2NO3 — CID 19170563

IUPAC[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
SMILESCOc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H15Cl2NO3/c1-28-22-12-15(11-18(14-26)16-6-8-19(24)9-7-16)5-10-21(22)29-23(27)17-3-2-4-20(25)13-17/h2-13H,1H3/b18-11+
InChIKeyIXRHYAFXOVKSPD-WOJGMQOQSA-N
MW424.28 g/mol
LogP6.29
Rot. Bonds5

About [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate

[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate (PubChem CID 19170563) has the molecular formula C23H15Cl2NO3 and a molecular weight of 424.28 g/mol. Its IUPAC name is [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
PubChem CID19170563
Molecular FormulaC23H15Cl2NO3
Molecular Weight424.28 g/mol
Exact Mass423.04
IUPAC Name[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
SMILESCOc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H15Cl2NO3/c1-28-22-12-15(11-18(14-26)16-6-8-19(24)9-7-16)5-10-21(22)29-23(27)17-3-2-4-20(25)13-17/h2-13H,1H3/b18-11+
InChIKeyIXRHYAFXOVKSPD-WOJGMQOQSA-N
XLogP6.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.28
LogP ≤ 56.29
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-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3334929
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 39114770
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate
CID 39114795
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methylbenzoate
CID 39114761
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
CID 39114483
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate
CID 19175164

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate?
The IUPAC name of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate (CID 19170563) is [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate is COc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)c1cccc(Cl)c1.
What is the InChIKey of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate?
The InChIKey is IXRHYAFXOVKSPD-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H15Cl2NO3/c1-28-22-12-15(11-18(14-26)16-6-8-19(24)9-7-16)5-10-21(22)29-23(27)17-3-2-4-20(25)13-17/h2-13H,1H3/b18-11+.
What are the key properties of [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate?
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate has a molecular weight of 424.28 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate is sourced from PubChem (CID 19170563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).