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

C31H41FN2O — CID 139811864

IUPAC4-[2-[4-[(3S)-3-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol
SMILESCCCCCCCCCCCC[C@H](F)CCc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1
InChIInChI=1S/C31H41FN2O/c1-2-3-4-5-6-7-8-9-10-11-12-29(32)20-15-25-13-16-27(17-14-25)31-33-23-28(24-34-31)26-18-21-30(35)22-19-26/h13-14,16-19,21-24,29,35H,2-12,15,20H2,1H3/t29-/m0/s1
InChIKeyTYQQLRICOMWRTR-LJAQVGFWSA-N
MW476.68 g/mol
LogP9.10
Rot. Bonds16

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

4-[2-[4-[(3S)-3-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol (PubChem CID 139811864) has the molecular formula C31H41FN2O and a molecular weight of 476.68 g/mol. Its IUPAC name is 4-[2-[4-[(3S)-3-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-[(3S)-3-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol
PubChem CID139811864
Molecular FormulaC31H41FN2O
Molecular Weight476.68 g/mol
Exact Mass476.32
IUPAC Name4-[2-[4-[(3S)-3-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol
SMILESCCCCCCCCCCCC[C@H](F)CCc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1
InChIInChI=1S/C31H41FN2O/c1-2-3-4-5-6-7-8-9-10-11-12-29(32)20-15-25-13-16-27(17-14-25)31-33-23-28(24-34-31)26-18-21-30(35)22-19-26/h13-14,16-19,21-24,29,35H,2-12,15,20H2,1H3/t29-/m0/s1
InChIKeyTYQQLRICOMWRTR-LJAQVGFWSA-N
XLogP9.10
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 59.10
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-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol?
The IUPAC name of 4-[2-[4-[(3S)-3-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol (CID 139811864) is 4-[2-[4-[(3S)-3-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-[2-[4-[(3S)-3-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol?
The canonical SMILES for 4-[2-[4-[(3S)-3-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol is CCCCCCCCCCCC[C@H](F)CCc1ccc(-c2ncc(-c3ccc(O)cc3)cn2)cc1.
What is the InChIKey of 4-[2-[4-[(3S)-3-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol?
The InChIKey is TYQQLRICOMWRTR-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H41FN2O/c1-2-3-4-5-6-7-8-9-10-11-12-29(32)20-15-25-13-16-27(17-14-25)31-33-23-28(24-34-31)26-18-21-30(35)22-19-26/h13-14,16-19,21-24,29,35H,2-12,15,20H2,1H3/t29-/m0/s1.
What are the key properties of 4-[2-[4-[(3S)-3-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol?
4-[2-[4-[(3S)-3-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol has a molecular weight of 476.68 g/mol, XLogP of 9.10, 16 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-fluoropentadecyl]phenyl]pyrimidin-5-yl]phenol is sourced from PubChem (CID 139811864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).