Basic information
- CAS
50331-98-1- Standard SMILES
Cc1c(CC(=O)O)c2cc3c(cc2n1C(=O)c1cccc(F)c1)OCO3- InChIKey
SICXTOXYKMHEGL-UHFFFAOYSA-N- Molecular formula
- C19H14FNO5
- Average molar mass
- 355.3 g/mol
- Monoisotopic mass
- 355.08560071
Names & identifiers
- Preferred name
- 5H-1,3-Dioxolo(4,5-f)indole-7-acetic acid, 5-(m-fluorobenzoyl)-6-methyl-
- IUPAC
- 2-[5-(3-fluorobenzoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid
- English name
- 5-(3-Fluorobenzoyl)-6-methyl-5H-1,3-dioxolo[4,5-f]indole-7-acetic acid
- Molecular formula
- C19H14FNO5
- Molecular weight
- 355.32
Names & synonyms
50331-98-1BRN 10440185H-1,3-DIOXOLO(4,5-f)INDOLE-7-ACETIC ACID, 5-(m-FLUOROBENZOYL)-6-METHYL-DTXSID101983465-(3-Fluorobenzoyl)-6-methyl-5H-1,3-dioxolo(4,5-f)indole-7-acetic acid5-(3-Fluorobenzoyl)-6-methyl-5H-1,3-dioxolo[4,5-f]indole-7-acetic acidRefChem:305240DTXCID40120837DB-263308[5-(3-Fluorobenzoyl)-6-methyl-2H,5H-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid5H-1,3-Dioxolo[4,5-f]indole-7-acetic acid, 5-(3-fluorobenzoyl)-6-methyl-
Database identifiers
- CAS
50331-98-1- PubChem CID
- 39610
- DTXSID
DTXSID10198346- Nikkaji
- J83.738E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 572
Physicochemical properties
- Boiling point
- 493.7 · 493.7±45.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 4.09 · 4.09±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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