[(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate

C16H17NO4 — CID 57380048

IUPAC[(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate
SMILESCOc1ccc(/C=C(C#N)/C=C/COC(C)=O)cc1OC
InChIInChI=1S/C16H17NO4/c1-12(18)21-8-4-5-14(11-17)9-13-6-7-15(19-2)16(10-13)20-3/h4-7,9-10H,8H2,1-3H3/b5-4+,14-9-
InChIKeyFQVVXMPEFXTTFP-MIRPBGEKSA-N
MW287.32 g/mol
LogP2.73
Rot. Bonds6

About [(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate

[(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate (PubChem CID 57380048) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is [(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate
PubChem CID57380048
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name[(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate
SMILESCOc1ccc(/C=C(C#N)/C=C/COC(C)=O)cc1OC
InChIInChI=1S/C16H17NO4/c1-12(18)21-8-4-5-14(11-17)9-13-6-7-15(19-2)16(10-13)20-3/h4-7,9-10H,8H2,1-3H3/b5-4+,14-9-
InChIKeyFQVVXMPEFXTTFP-MIRPBGEKSA-N
XLogP2.73
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
3-(3,4-dimethoxyphenyl)-2-(methoxyiminomethyl)prop-2-enenitrile
CID 3773850
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 78289437
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992
3-[4-[2-acetyloxy-5-(3-acetyloxyprop-1-enyl)-3-methoxyphenoxy]-3-methoxyphenyl]prop-2-enyl acetate
CID 162915010
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-methoxyacetate
CID 19184446
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate?
The IUPAC name of [(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate (CID 57380048) is [(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate.
What is the SMILES notation for [(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate?
The canonical SMILES for [(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate is COc1ccc(/C=C(C#N)/C=C/COC(C)=O)cc1OC.
What is the InChIKey of [(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate?
The InChIKey is FQVVXMPEFXTTFP-MIRPBGEKSA-N. The full InChI is InChI=1S/C16H17NO4/c1-12(18)21-8-4-5-14(11-17)9-13-6-7-15(19-2)16(10-13)20-3/h4-7,9-10H,8H2,1-3H3/b5-4+,14-9-.
What are the key properties of [(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate?
[(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate has a molecular weight of 287.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-4-cyano-5-(3,4-dimethoxyphenyl)penta-2,4-dienyl] acetate is sourced from PubChem (CID 57380048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).