Coniferyl ferulate

HCID 6441913

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Basic information

CAS: 63644-62-2
Standard SMILES: COc1cc(/C=C/COC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: PGLIMMMHQDNVRS-YZQQHVNFSA-N
Molecular formula: C20H20O6
Average molar mass: 356.4 g/mol

Overview

coniferyl ferulate has been reported in Apiaceae, Coreopsis venusta, and other organisms with data available.

Names & identifiers

Preferred name: Coniferyl ferulate
IUPAC: [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
English name: coniferyl ferulate
Molecular formula: C20H20O6
Molecular weight: 356.37

Names & synonyms

Coniferyl ferulate63644-62-23SK9G87Y9Q2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenyl esterRefChem:332123-(4-Hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylateconiferylferulateUNII-3SK9G87Y9Q[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateCHEMBL3823769SCHEMBL10054940BDBM50185689

Show more names

Ferulic Acid Impurity 62-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl ester

MS-25579CS-0018227C17855Q27257982(E)-(E)-3-(4-hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylateMFCD13195559Coniferyl ferulate [M+H]+orb1303445

Database identifiers

CAS: 63644-62-2
PubChem CID: 6441913
ChEMBL: CHEMBL3823769
UNII: 3SK9G87Y9Q
Nikkaji: J2.364.262J、J685.334J

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 85.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 26
Formal charge: 0
Complexity: 489

Physicochemical properties

Boiling point: 570.5 · 570.5±50.0 °C(Predicted)
Density: 1.269 · 1.269±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: 20 mg/ml; · DMF: 20 mg/ml; DMSO: 20 mg/ml; Ethanol: 3 mg/ml
form: A crystalline solid
pka: 8.63 · 8.63±0.20(Predicted)
color: Light yellow to yellow
LogP: 2.78 · 2.780 (est)
FDA UNII: 3 SK9G87Y9Q · 3SK9G87Y9Q

Chemistry & industry

Applications

UsesConiferyl ferulate has anticoagulant effect.

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武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

Related reactions

1 records

New reaction record

HRID 61510As productuspto-grants-2016_09

Compound notes

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