5-(4-Octylphenyl)-2-pyrimidinyl 4-hexylbenzoate
Basic information
- CAS
134412-80-9- Standard SMILES
CCCCCCCCc1ccc(-c2cnc(OC(=O)c3ccc(CCCCCC)cc3)nc2)cc1- InChIKey
JTMPWFAFXMGXIN-UHFFFAOYSA-N- Molecular formula
- C31H40N2O2
- Average molar mass
- 472.7 g/mol
- Monoisotopic mass
- 472.30897852
Names & identifiers
- Preferred name
- 5-(4-Octylphenyl)-2-pyrimidinyl 4-hexylbenzoate
- IUPAC
- [5-(4-octylphenyl)pyrimidin-2-yl] 4-hexylbenzoate
Names & synonyms
DTXSID7012451055-(4-Octylphenyl)-2-pyrimidinyl 4-hexylbenzoate5-(4-Octylphenyl)pyrimidin-2-yl 4-hexylbenzoate134412-80-9
Database identifiers
- CAS
134412-80-9- PubChem CID
- 85613360
- DTXSID
DTXSID701245105
Properties
Computed structural properties
- XLogP
- 10.6
- Topological polar surface area
- 52.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 16
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 544
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Compound notes
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