3,4-Bis(3'-methoxy-4'-hydroxyphenyl)-3-hexene
Basic information
- CAS
78765-33-0- Standard SMILES
CC/C(=C(/CC)c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1- InChIKey
DVTVITIMRFQRLI-FOCLMDBBSA-N- Molecular formula
- C20H24O4
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.16745924
Overview
metabolic intermediate of diethylstilbestrol; structure given in first source
Names & identifiers
- Preferred name
- 3,4-Bis(3'-methoxy-4'-hydroxyphenyl)-3-hexene
- IUPAC
- 4-[(E)-4-(4-hydroxy-3-methoxyphenyl)hex-3-en-3-yl]-2-methoxyphenol
- English name
- 3,4-bis(3'-methoxy-4'-hydroxyphenyl)-3-hexene
- Molecular formula
- C20H24O4
- Molecular weight
- 328.4
Names & synonyms
3,4-Bmhh3,4-Bis(3'-methoxy-4'-hydroxyphenyl)-3-hexene78765-33-03,4-Bis(3'-methoxy-4'-hydroxyphenyl)-trans-3-hexeneRefChem:90976Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis(2-methoxy)-, (E)-4-[(E)-4-(4-hydroxy-3-methoxyphenyl)hex-3-en-3-yl]-2-methoxyphenolSCHEMBL17273162Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis(2-methoxy-, (E)-
Database identifiers
- CAS
78765-33-0- PubChem CID
- 3036147
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 382
Physicochemical properties
- Boiling point
- 460.519 · 460.519±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.131 · 1.131±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.056 · 10.056±0.35(predicted)
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Compound notes
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