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

C30H39FN2O — CID 139811863

IUPAC4-[2-[4-[(3S)-3-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol
SMILESCCCCCCCCCCC[C@H](F)CCc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1
InChIInChI=1S/C30H39FN2O/c1-2-3-4-5-6-7-8-9-10-11-28(31)19-14-24-12-15-26(16-13-24)30-32-22-27(23-33-30)25-17-20-29(34)21-18-25/h12-13,15-18,20-23,28,34H,2-11,14,19H2,1H3/t28-/m0/s1
InChIKeyZKLBDFGGUPOWHU-NDEPHWFRSA-N
MW462.65 g/mol
LogP8.71
Rot. Bonds15

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

4-[2-[4-[(3S)-3-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol (PubChem CID 139811863) has the molecular formula C30H39FN2O and a molecular weight of 462.65 g/mol. Its IUPAC name is 4-[2-[4-[(3S)-3-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-[(3S)-3-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol
PubChem CID139811863
Molecular FormulaC30H39FN2O
Molecular Weight462.65 g/mol
Exact Mass462.30
IUPAC Name4-[2-[4-[(3S)-3-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol
SMILESCCCCCCCCCCC[C@H](F)CCc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1
InChIInChI=1S/C30H39FN2O/c1-2-3-4-5-6-7-8-9-10-11-28(31)19-14-24-12-15-26(16-13-24)30-32-22-27(23-33-30)25-17-20-29(34)21-18-25/h12-13,15-18,20-23,28,34H,2-11,14,19H2,1H3/t28-/m0/s1
InChIKeyZKLBDFGGUPOWHU-NDEPHWFRSA-N
XLogP8.71
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 58.71
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-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol?
The IUPAC name of 4-[2-[4-[(3S)-3-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol (CID 139811863) is 4-[2-[4-[(3S)-3-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-[2-[4-[(3S)-3-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol?
The canonical SMILES for 4-[2-[4-[(3S)-3-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol is CCCCCCCCCCC[C@H](F)CCc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1.
What is the InChIKey of 4-[2-[4-[(3S)-3-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol?
The InChIKey is ZKLBDFGGUPOWHU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H39FN2O/c1-2-3-4-5-6-7-8-9-10-11-28(31)19-14-24-12-15-26(16-13-24)30-32-22-27(23-33-30)25-17-20-29(34)21-18-25/h12-13,15-18,20-23,28,34H,2-11,14,19H2,1H3/t28-/m0/s1.
What are the key properties of 4-[2-[4-[(3S)-3-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol?
4-[2-[4-[(3S)-3-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol has a molecular weight of 462.65 g/mol, XLogP of 8.71, 15 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-fluorotetradecyl]phenyl]pyrimidin-5-yl]phenol is sourced from PubChem (CID 139811863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).