Completing data — usually done within a minute
Basic information
- CAS
647856-77-7- Standard SMILES
COc1cc(C(=O)O)cc(C#Cc2cccc(F)c2)c1OC- InChIKey
QYBNXLWXFLCEHN-UHFFFAOYSA-N- Molecular formula
- C17H13FO4
- Average molar mass
- 300.28 g/mol
- Monoisotopic mass
- 300.07978705
Names & identifiers
- Preferred name
- 3-[(3-Fluorophenyl)ethynyl]-4,5-dimethoxybenzoic acid
- IUPAC
- 3-[2-(3-fluorophenyl)ethynyl]-4,5-dimethoxybenzoic acid
Names & synonyms
647856-77-73-[(3-Fluorophenyl)ethynyl]-4,5-dimethoxybenzoic acidSCHEMBL3549639DTXSID90738820QYBNXLWXFLCEHN-UHFFFAOYSA-N3-(3-fluorophenylethynyl)-4,5-dimethoxybenzoic acid
Database identifiers
- CAS
647856-77-7- PubChem CID
- 68686157
- DTXSID
DTXSID90738820
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 452
Related reactions
2 records
Compound notes
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