[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate

C24H19NO4 — CID 39112650

IUPAC[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C24H19NO4/c1-27-22-13-10-19(15-23(22)28-2)24(26)29-21-11-8-17(9-12-21)14-20(16-25)18-6-4-3-5-7-18/h3-15H,1-2H3/b20-14-
InChIKeyACOFEIGZMCMMDG-ZHZULCJRSA-N
MW385.42 g/mol
LogP4.99
Rot. Bonds6

About [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate

[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 39112650) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID39112650
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C24H19NO4/c1-27-22-13-10-19(15-23(22)28-2)24(26)29-21-11-8-17(9-12-21)14-20(16-25)18-6-4-3-5-7-18/h3-15H,1-2H3/b20-14-
InChIKeyACOFEIGZMCMMDG-ZHZULCJRSA-N
XLogP4.99
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.99
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-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 10041861
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 3,5-dinitrobenzoate
CID 39113784
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(dimethylsulfamoyl)benzoate
CID 39113694
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
CID 39114483
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate
CID 39114660
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39112732
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
CID 39114354

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate (CID 39112650) is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2)cc1OC.
What is the InChIKey of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is ACOFEIGZMCMMDG-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H19NO4/c1-27-22-13-10-19(15-23(22)28-2)24(26)29-21-11-8-17(9-12-21)14-20(16-25)18-6-4-3-5-7-18/h3-15H,1-2H3/b20-14-.
What are the key properties of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate?
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 385.42 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 39112650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).