Basic information
- CAS
1230841-53-8- Standard SMILES
CCC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc2cc[nH]c12)C(=O)O- InChIKey
WHQHLWCQORDMAO-UHFFFAOYSA-N- Molecular formula
- C25H24N2O3
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.17869263
Names & identifiers
- Preferred name
- Benzenepropanoic acid,b-ethyl-a-[(5-methyl-1h-pyrrolo[2,3-c]pyridin-7-yl)oxy]-b-phenyl-
- IUPAC
- 2-[(5-methyl-1H-pyrrolo[2,3-c]pyridin-7-yl)oxy]-3,3-diphenylpentanoic acid
- English name
- Benzenepropanoic acid, β-ethyl-α-[(5-Methyl-1H-pyrrolo[2,3-c]pyridin-7-yl)oxy]-β-phenyl-
- Molecular formula
- C25H24N2O3
- Molecular weight
- 400.46966
Names & synonyms
benzenepropanoic acid,b-ethyl-a-[(5-methyl-1h-pyrrolo[2,3-c]pyridin-7-yl)oxy]-b-phenyl-1230841-53-8Benzenepropanoic acid, β-ethyl-α-[(5-Methyl-1H-pyrrolo[2,3-c]pyridin-7-yl)oxy]-β-phenyl-
Database identifiers
- CAS
1230841-53-8- PubChem CID
- 76849052
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 75.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 553
Physicochemical properties
- Boiling point
- 603.4 · 603.4±55.0 °C(Predicted)
- Density
- 1.247 · 1.247±0.06 g/cm3(Predicted)
- pka
- 2 · 2.00±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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