1-(3-Acetyl-4-(4-bromoanilino)-6-hydroxy-2-{4-nitrophenyl}-6-methylcyclohex-3-en-1-yl)ethanone
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Basic information
- CAS
499100-18-4- Standard SMILES
CC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(O)C(C(C)=O)C1c1ccc([N+](=O)[O-])cc1- InChIKey
IMNFLFPNACHJLM-UHFFFAOYSA-N- Molecular formula
- C23H23BrN2O5
- Average molar mass
- 487.3 g/mol
- Monoisotopic mass
- 486.07903
Names & identifiers
- Preferred name
- 1-(3-Acetyl-4-(4-bromoanilino)-6-hydroxy-2-{4-nitrophenyl}-6-methylcyclohex-3-en-1-yl)ethanone
- IUPAC
- 1-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
- English name
- 1-(3-acetyl-4-(4-bromoanilino)-6-hydroxy-2-{4-nitrophenyl}-6-methylcyclohex-3-en-1-yl)ethanone
- Molecular formula
- C23H23BrN2O5
- Molecular weight
- 487.34
Names & synonyms
1-(3-acetyl-4-(4-bromoanilino)-6-hydroxy-2-{4-nitrophenyl}-6-methylcyclohex-3-en-1-yl)ethanone499100-18-4CBMicro_032593AKOS000564864AKOS0304842431-[3-acetyl-4-(4-bromoanilino)-6-hydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanoneBIM-0032519.P001AG-690/12352115Ethanone, 1,1'-[4-[(4-bromophenyl)amino]-6-hydroxy-6-methyl-2-(4-nitrophenyl)-3-cyclohexene-1,3-diyl]bis- (9CI)
Database identifiers
- CAS
499100-18-4- PubChem CID
- 3121013
Properties
Computed structural propertiesFilling in
- XLogP
- 4.4
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 748
Physicochemical properties
- Boiling point
- 645 · 645.0±55.0 °C(Predicted)
- Density
- 1.473 · 1.473±0.06 g/cm3(Predicted)
- pka
- 13.55 · 13.55±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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