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

C27H25NO6 — CID 39115398

IUPAC[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2cccc(/C=C(/C#N)c3ccc(OC)c(OC)c3)c2)cc1OC
InChIInChI=1S/C27H25NO6/c1-30-23-10-8-19(14-25(23)32-3)15-27(29)34-22-7-5-6-18(13-22)12-21(17-28)20-9-11-24(31-2)26(16-20)33-4/h5-14,16H,15H2,1-4H3/b21-12-
InChIKeyALVYRCRKAZVXAL-MTJSOVHGSA-N
MW459.50 g/mol
LogP4.93
Rot. Bonds9

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

[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 39115398) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID39115398
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2cccc(/C=C(/C#N)c3ccc(OC)c(OC)c3)c2)cc1OC
InChIInChI=1S/C27H25NO6/c1-30-23-10-8-19(14-25(23)32-3)15-27(29)34-22-7-5-6-18(13-22)12-21(17-28)20-9-11-24(31-2)26(16-20)33-4/h5-14,16H,15H2,1-4H3/b21-12-
InChIKeyALVYRCRKAZVXAL-MTJSOVHGSA-N
XLogP4.93
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-methylpropanoate
CID 39115300
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 39115033
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate
CID 39115301
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115363
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39115328
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate
CID 39114524
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-fluorophenyl)acetate
CID 39115441
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-chloroacetate
CID 39115519
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39115388
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
CID 39114483

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate (CID 39115398) is [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)Oc2cccc(/C=C(/C#N)c3ccc(OC)c(OC)c3)c2)cc1OC.
What is the InChIKey of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is ALVYRCRKAZVXAL-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H25NO6/c1-30-23-10-8-19(14-25(23)32-3)15-27(29)34-22-7-5-6-18(13-22)12-21(17-28)20-9-11-24(31-2)26(16-20)33-4/h5-14,16H,15H2,1-4H3/b21-12-.
What are the key properties of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate?
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 459.50 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 39115398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).