10-(butylamino)-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
Basic information
- CAS
5689-80-5- Standard SMILES
CCCCNc1ccc2c(cc1=O)C(N(C)Cc1ccccc1O)CCc1cc(OC)c(OC)c(OC)c1-2- InChIKey
XRBZZHNXVCAUGZ-UHFFFAOYSA-N- Molecular formula
- C31H38N2O5
- Average molar mass
- 518.6 g/mol
- Monoisotopic mass
- 518.27807232
Names & identifiers
- Preferred name
- 10-(butylamino)-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
- IUPAC
- 10-(butylamino)-7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one
Names & synonyms
5689-80-5DTXSID7097232610-(Butylamino)-7-{[(2-hydroxyphenyl)methyl](methyl)amino}-1,2,3-trimethoxy-6,7-dihydrobenzo[a]heptalen-9(5H)-one
Database identifiers
- CAS
5689-80-5- PubChem CID
- 3608780
- DTXSID
DTXSID70972326
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 80.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 899
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Compound notes
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