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

C26H23NO4 — CID 39115033

IUPAC[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)Oc2cccc(/C=C(/C#N)c3ccccc3)c2)cc1OC
InChIInChI=1S/C26H23NO4/c1-29-24-13-11-19(17-25(24)30-2)12-14-26(28)31-23-10-6-7-20(16-23)15-22(18-27)21-8-4-3-5-9-21/h3-11,13,15-17H,12,14H2,1-2H3/b22-15-
InChIKeyYUPFWQLHQKPBKD-JCMHNJIXSA-N
MW413.47 g/mol
LogP5.31
Rot. Bonds8

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

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 39115033) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID39115033
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)Oc2cccc(/C=C(/C#N)c3ccccc3)c2)cc1OC
InChIInChI=1S/C26H23NO4/c1-29-24-13-11-19(17-25(24)30-2)12-14-26(28)31-23-10-6-7-20(16-23)15-22(18-27)21-8-4-3-5-9-21/h3-11,13,15-17H,12,14H2,1-2H3/b22-15-
InChIKeyYUPFWQLHQKPBKD-JCMHNJIXSA-N
XLogP5.31
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.31
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

[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 39115398
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
CID 39114983
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115363
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-(4-methylphenyl)propanoate
CID 39114719
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39115328
[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-methylpropanoate
CID 39115300
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 39115048
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-chloroacetate
CID 39115519

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate (CID 39115033) is [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)Oc2cccc(/C=C(/C#N)c3ccccc3)c2)cc1OC.
What is the InChIKey of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is YUPFWQLHQKPBKD-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H23NO4/c1-29-24-13-11-19(17-25(24)30-2)12-14-26(28)31-23-10-6-7-20(16-23)15-22(18-27)21-8-4-3-5-9-21/h3-11,13,15-17H,12,14H2,1-2H3/b22-15-.
What are the key properties of [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate?
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 413.47 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 39115033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).