[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate

C27H25NO4 — CID 39114719

IUPAC[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OC(=O)CCc3ccc(C)cc3)c(OC)c2)cc1
InChIInChI=1S/C27H25NO4/c1-19-4-6-20(7-5-19)9-15-27(29)32-25-14-8-21(17-26(25)31-3)16-23(18-28)22-10-12-24(30-2)13-11-22/h4-8,10-14,16-17H,9,15H2,1-3H3/b23-16-
InChIKeyZVGLBTQJSIZOLV-KQWNVCNZSA-N
MW427.50 g/mol
LogP5.61
Rot. Bonds8

About [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate

[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate (PubChem CID 39114719) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate
PubChem CID39114719
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OC(=O)CCc3ccc(C)cc3)c(OC)c2)cc1
InChIInChI=1S/C27H25NO4/c1-19-4-6-20(7-5-19)9-15-27(29)32-25-14-8-21(17-26(25)31-3)16-23(18-28)22-10-12-24(30-2)13-11-22/h4-8,10-14,16-17H,9,15H2,1-3H3/b23-16-
InChIKeyZVGLBTQJSIZOLV-KQWNVCNZSA-N
XLogP5.61
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.61
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'}

Analyze [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-methylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19220606
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 39115033
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 39114608
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229338
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374846
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate
CID 39114660
2-[4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-2-methoxyphenoxy]acetamide
CID 955026

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate?
The IUPAC name of [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate (CID 39114719) is [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate?
The canonical SMILES for [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate is COc1ccc(/C(C#N)=C\c2ccc(OC(=O)CCc3ccc(C)cc3)c(OC)c2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate?
The InChIKey is ZVGLBTQJSIZOLV-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H25NO4/c1-19-4-6-20(7-5-19)9-15-27(29)32-25-14-8-21(17-26(25)31-3)16-23(18-28)22-10-12-24(30-2)13-11-22/h4-8,10-14,16-17H,9,15H2,1-3H3/b23-16-.
What are the key properties of [4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate?
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate has a molecular weight of 427.50 g/mol, XLogP of 5.61, 8 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-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate is sourced from PubChem (CID 39114719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).