4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol

C34H47FN2O — CID 139811868

IUPAC4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol
SMILESCCCCCCCCCCCCCCC[C@H](F)CCc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1
InChIInChI=1S/C34H47FN2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32(35)23-18-28-16-19-30(20-17-28)34-36-26-31(27-37-34)29-21-24-33(38)25-22-29/h16-17,19-22,24-27,32,38H,2-15,18,23H2,1H3/t32-/m0/s1
InChIKeyJAOXNRWNFOQIFG-YTTGMZPUSA-N
MW518.76 g/mol
LogP10.27
Rot. Bonds19

About 4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol

4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol (PubChem CID 139811868) has the molecular formula C34H47FN2O and a molecular weight of 518.76 g/mol. Its IUPAC name is 4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol
PubChem CID139811868
Molecular FormulaC34H47FN2O
Molecular Weight518.76 g/mol
Exact Mass518.37
IUPAC Name4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol
SMILESCCCCCCCCCCCCCCC[C@H](F)CCc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1
InChIInChI=1S/C34H47FN2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32(35)23-18-28-16-19-30(20-17-28)34-36-26-31(27-37-34)29-21-24-33(38)25-22-29/h16-17,19-22,24-27,32,38H,2-15,18,23H2,1H3/t32-/m0/s1
InChIKeyJAOXNRWNFOQIFG-YTTGMZPUSA-N
XLogP10.27
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol?
The IUPAC name of 4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol (CID 139811868) is 4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol?
The canonical SMILES for 4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol is CCCCCCCCCCCCCCC[C@H](F)CCc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1.
What is the InChIKey of 4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol?
The InChIKey is JAOXNRWNFOQIFG-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H47FN2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-32(35)23-18-28-16-19-30(20-17-28)34-36-26-31(27-37-34)29-21-24-33(38)25-22-29/h16-17,19-22,24-27,32,38H,2-15,18,23H2,1H3/t32-/m0/s1.
What are the key properties of 4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol?
4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol has a molecular weight of 518.76 g/mol, XLogP of 10.27, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3S)-3-fluorooctadecyl]phenyl]pyrimidin-5-yl]phenol is sourced from PubChem (CID 139811868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).