DR 3438
Basic information
- CAS
112953-47-6- Standard SMILES
Cc1ccccc1-c1coc2cc(OCC(=O)O)cc(Cl)c2c1=O- InChIKey
POJPNUILSOANLV-UHFFFAOYSA-N- Molecular formula
- C18H13ClO5
- Average molar mass
- 344.7 g/mol
- Monoisotopic mass
- 344.0451512
Overview
structure given in first source
Names & identifiers
- Preferred name
- DR 3438
- IUPAC
- 2-[5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl]oxyacetic acid
Names & synonyms
DR 3438DR-3438112953-47-6DTXSID90150240Acetic acid, ((5-chloro-3-(2-methylphenyl)-4-oxo-4H-1-benzopyran-7-yl)oxy)-RefChem:135750DTXCID9072731{[5-chloro-3-(2-methylphenyl)-4-oxo-4H-1-benzopyran-7-yl]oxy}acetic acid2-[5-chloro-3-(2-methylphenyl)-4-oxochromen-7-yl]oxyacetic acidSCHEMBL6905042POJPNUILSOANLV-UHFFFAOYSA-N((5-Chloro-3-(2-methylphenol)-4-oxo-4H-1-benzopyran-7-yl)oxy)acetic acid
Database identifiers
- CAS
112953-47-6- PubChem CID
- 196673
- DTXSID
DTXSID90150240- Nikkaji
- J386.926A
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 532
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Related reactions
2 records
Compound notes
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