[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate

C19H17NO4 — CID 10041861

IUPAC[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
SMILESCOc1ccc(/C(C#N)=C/c2ccc(OC(C)=O)cc2)cc1OC
InChIInChI=1S/C19H17NO4/c1-13(21)24-17-7-4-14(5-8-17)10-16(12-20)15-6-9-18(22-2)19(11-15)23-3/h4-11H,1-3H3/b16-10+
InChIKeyVUHCYXIZYYPGRP-MHWRWJLKSA-N
MW323.35 g/mol
LogP3.69
Rot. Bonds5

About [4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate

[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate (PubChem CID 10041861) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
PubChem CID10041861
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
SMILESCOc1ccc(/C(C#N)=C/c2ccc(OC(C)=O)cc2)cc1OC
InChIInChI=1S/C19H17NO4/c1-13(21)24-17-7-4-14(5-8-17)10-16(12-20)15-6-9-18(22-2)19(11-15)23-3/h4-11H,1-3H3/b16-10+
InChIKeyVUHCYXIZYYPGRP-MHWRWJLKSA-N
XLogP3.69
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.69
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-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 69272257
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate
CID 39113804
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 3,5-dinitrobenzoate
CID 39113784
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(dimethylsulfamoyl)benzoate
CID 39113694
2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid
CID 69273149
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-methylpropanoate
CID 39115300
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate (CID 10041861) is [4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate is COc1ccc(/C(C#N)=C/c2ccc(OC(C)=O)cc2)cc1OC.
What is the InChIKey of [4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate?
The InChIKey is VUHCYXIZYYPGRP-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H17NO4/c1-13(21)24-17-7-4-14(5-8-17)10-16(12-20)15-6-9-18(22-2)19(11-15)23-3/h4-11H,1-3H3/b16-10+.
What are the key properties of [4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate?
[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate has a molecular weight of 323.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate is sourced from PubChem (CID 10041861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).