[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate

C27H25NO7 — CID 39114524

IUPAC[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate
SMILESCOc1cccc(OCC(=O)Oc2ccc(/C=C(/C#N)c3ccc(OC)c(OC)c3)cc2OC)c1
InChIInChI=1S/C27H25NO7/c1-30-21-6-5-7-22(15-21)34-17-27(29)35-24-10-8-18(13-25(24)32-3)12-20(16-28)19-9-11-23(31-2)26(14-19)33-4/h5-15H,17H2,1-4H3/b20-12-
InChIKeyWWRPABJSYVDGQY-NDENLUEZSA-N
MW475.50 g/mol
LogP4.77
Rot. Bonds10

About [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate

[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate (PubChem CID 39114524) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate
PubChem CID39114524
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate
SMILESCOc1cccc(OCC(=O)Oc2ccc(/C=C(/C#N)c3ccc(OC)c(OC)c3)cc2OC)c1
InChIInChI=1S/C27H25NO7/c1-30-21-6-5-7-22(15-21)34-17-27(29)35-24-10-8-18(13-25(24)32-3)12-20(16-28)19-9-11-23(31-2)26(14-19)33-4/h5-15H,17H2,1-4H3/b20-12-
InChIKeyWWRPABJSYVDGQY-NDENLUEZSA-N
XLogP4.77
TPSA96.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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] 2-(3-ethylphenoxy)acetate
CID 39114321
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19170598
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 19170662
[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 23987837
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115363
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2-chlorophenoxy)acetate
CID 39114812
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 39114608
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
CID 19180348
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-methylpropanoate
CID 39115300
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 39115398
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
CID 39114483

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate?
The IUPAC name of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate (CID 39114524) is [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate?
The canonical SMILES for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate is COc1cccc(OCC(=O)Oc2ccc(/C=C(/C#N)c3ccc(OC)c(OC)c3)cc2OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate?
The InChIKey is WWRPABJSYVDGQY-NDENLUEZSA-N. The full InChI is InChI=1S/C27H25NO7/c1-30-21-6-5-7-22(15-21)34-17-27(29)35-24-10-8-18(13-25(24)32-3)12-20(16-28)19-9-11-23(31-2)26(14-19)33-4/h5-15H,17H2,1-4H3/b20-12-.
What are the key properties of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate?
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate has a molecular weight of 475.50 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate is sourced from PubChem (CID 39114524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).