Basic information
- Standard SMILES
COC(=O)CCCc1ccccc1NC(=O)c1ccc(Cl)c(Br)c1- InChIKey
INAGCZRTXSHKJI-UHFFFAOYSA-N- Molecular formula
- C18H17BrClNO3
- Average molar mass
- 410.7 g/mol
- Monoisotopic mass
- 409.00803
Names & identifiers
- Preferred name
- 4-[2-(3-Bromo-4-chloro-benzoylamino)-phenyl]-butyric acid methyl ester
- IUPAC
- methyl 4-[2-[(3-bromo-4-chlorobenzoyl)amino]phenyl]butanoate
Names & synonyms
SCHEMBL3336081INAGCZRTXSHKJI-UHFFFAOYSA-N4-[2-(3-bromo-4-chloro-benzoylamino)-phenyl]-butyric acid methyl ester
Database identifiers
- PubChem CID
- 68602147
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 434
Related reactions
10 records
Compound notes
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