4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol

C22H24N2O2 — CID 136830873

IUPAC4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol
SMILESCCCCCCOc1cnc(-c2ccc(-c3ccc(O)cc3)cc2)nc1
InChIInChI=1S/C22H24N2O2/c1-2-3-4-5-14-26-21-15-23-22(24-16-21)19-8-6-17(7-9-19)18-10-12-20(25)13-11-18/h6-13,15-16,25H,2-5,14H2,1H3
InChIKeyVBIWEWVYWAVULJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.48
Rot. Bonds8

About 4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol

4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol (PubChem CID 136830873) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol.

Molecular Properties

Compound Name4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol
PubChem CID136830873
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol
SMILESCCCCCCOc1cnc(-c2ccc(-c3ccc(O)cc3)cc2)nc1
InChIInChI=1S/C22H24N2O2/c1-2-3-4-5-14-26-21-15-23-22(24-16-21)19-8-6-17(7-9-19)18-10-12-20(25)13-11-18/h6-13,15-16,25H,2-5,14H2,1H3
InChIKeyVBIWEWVYWAVULJ-UHFFFAOYSA-N
XLogP5.48
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2-[4-(4-decoxyphenyl)phenyl]pyrimidin-5-ol
CID 139654815
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol?
The IUPAC name of 4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol (CID 136830873) is 4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol.
What is the SMILES notation for 4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol?
The canonical SMILES for 4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol is CCCCCCOc1cnc(-c2ccc(-c3ccc(O)cc3)cc2)nc1.
What is the InChIKey of 4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol?
The InChIKey is VBIWEWVYWAVULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-2-3-4-5-14-26-21-15-23-22(24-16-21)19-8-6-17(7-9-19)18-10-12-20(25)13-11-18/h6-13,15-16,25H,2-5,14H2,1H3.
What are the key properties of 4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol?
4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol has a molecular weight of 348.45 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol is sourced from PubChem (CID 136830873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).