1,2-Propanediol, 3-((6-ethyl-5-phenyl-11,12-dihydrodibenzo(a,e)cycloocten-2-yl)oxy)-
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Basic information
- CAS
85850-91-5- Standard SMILES
CC/C1=C(\c2ccccc2)c2ccc(OCC(O)CO)cc2CCc2ccccc21- InChIKey
PWNFKFQZMLZBNA-UHFFFAOYSA-N- Molecular formula
- C27H28O3
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.20384475
Names & identifiers
- Preferred name
- 1,2-Propanediol, 3-((6-ethyl-5-phenyl-11,12-dihydrodibenzo(a,e)cycloocten-2-yl)oxy)-
- IUPAC
- 3-[[(10Z)-11-ethyl-10-phenyl-6-tricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,10,12,14-heptaenyl]oxy]propane-1,2-diol
- English name
- 3-[(6-Ethyl-5-phenyl-11,12-dihydrodibenzo[a,e]cycloocten-2-yl)oxy]-1,2-propanediol
- Molecular formula
- C27H28O3
- Molecular weight
- 400.51
Names & synonyms
BRN 5630571372FQS0UEH1,2-Propanediol, 3-((6-ethyl-5-phenyl-11,12-dihydrodibenzo(a,e)cycloocten-2-yl)oxy)-85850-91-5UNII-372FQS0UEH3-((6-Ethyl-5-phenyl-11,12-dihydrodibenzo(a,e)cycloocten-2-yl)oxy)-1,2-propanediol3-((6-Ethyl-11,12-dihydro-5-phenyldibenzo(a,E)cycloocten-2-yl)oxy)-1,2-propanediolCHEMBL148983-[(6-Ethyl-5-phenyl-11,12-dihydrodibenzo[a,e]cycloocten-2-yl)oxy]-1,2-propanediol1,2-Propanediol, 3-[(6-ethyl-11,12-dihydro-5-phenyldibenzo[a,e]cycloocten-2-yl)oxy]-
Database identifiers
- CAS
85850-91-5- PubChem CID
- 3070122
- ChEMBL
CHEMBL14898- UNII
- 372FQS0UEH
- Nikkaji
- J64.288F
Properties
Computed structural propertiesFilling in
- XLogP
- 4.8
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 564
Physicochemical properties
- FDA UNII
- 372 FQS0UEH · 372FQS0UEH
Related reactions
0 records
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Compound notes
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