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

C24H18ClNO4 — CID 39114770

IUPAC[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
SMILESCOc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C24H18ClNO4/c1-28-21-9-4-3-8-20(21)24(27)30-22-11-10-16(13-23(22)29-2)12-18(15-26)17-6-5-7-19(25)14-17/h3-14H,1-2H3/b18-12-
InChIKeyWMDSFRJGYYPDFH-PDGQHHTCSA-N
MW419.86 g/mol
LogP5.64
Rot. Bonds6

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

[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate (PubChem CID 39114770) has the molecular formula C24H18ClNO4 and a molecular weight of 419.86 g/mol. Its IUPAC name is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
PubChem CID39114770
Molecular FormulaC24H18ClNO4
Molecular Weight419.86 g/mol
Exact Mass419.09
IUPAC Name[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
SMILESCOc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C24H18ClNO4/c1-28-21-9-4-3-8-20(21)24(27)30-22-11-10-16(13-23(22)29-2)12-18(15-26)17-6-5-7-19(25)14-17/h3-14H,1-2H3/b18-12-
InChIKeyWMDSFRJGYYPDFH-PDGQHHTCSA-N
XLogP5.64
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylbenzoate
CID 39114761
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2-chlorophenoxy)acetate
CID 39114812
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-fluorophenyl)acetate
CID 39114785
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 4-(dimethylsulfamoyl)benzoate
CID 39114795
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
CID 39114983

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate?
The IUPAC name of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate (CID 39114770) is [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate.
What is the SMILES notation for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate?
The canonical SMILES for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate is COc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1OC(=O)c1ccccc1OC.
What is the InChIKey of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate?
The InChIKey is WMDSFRJGYYPDFH-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H18ClNO4/c1-28-21-9-4-3-8-20(21)24(27)30-22-11-10-16(13-23(22)29-2)12-18(15-26)17-6-5-7-19(25)14-17/h3-14H,1-2H3/b18-12-.
What are the key properties of [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate?
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate has a molecular weight of 419.86 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate is sourced from PubChem (CID 39114770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).