(3-Acetyloxy-6-methoxybenzo(a)pyren-1-yl) acetate
Basic information
- CAS
74192-51-1- Standard SMILES
COc1c2ccccc2c2ccc3c(OC(C)=O)cc(OC(C)=O)c4ccc1c2c43- InChIKey
SVXPIRHIQCLSIY-UHFFFAOYSA-N- Molecular formula
- C25H18O5
- Average molar mass
- 398.4 g/mol
- Monoisotopic mass
- 398.11542367
Names & identifiers
- Preferred name
- (3-Acetyloxy-6-methoxybenzo(a)pyren-1-yl) acetate
- IUPAC
- (3-acetyloxy-6-methoxybenzo[a]pyren-1-yl) acetate
Names & synonyms
74192-51-1(3-Acetyloxy-6-methoxybenzo(a)pyren-1-yl) acetate6-methoxybenzo[pqr]tetraphene-1,3-diyl diacetateDTXSID90225164
Database identifiers
- CAS
74192-51-1- PubChem CID
- 188147
- DTXSID
DTXSID90225164
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 676
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Compound notes
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