7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol

C26H36F2N2O — CID 67627691

IUPAC7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol
SMILESCCCCCCCC=Cc1cnc(-c2ccc(CCCCCC(C)O)c(F)c2F)nc1
InChIInChI=1S/C26H36F2N2O/c1-3-4-5-6-7-8-11-14-21-18-29-26(30-19-21)23-17-16-22(24(27)25(23)28)15-12-9-10-13-20(2)31/h11,14,16-20,31H,3-10,12-13,15H2,1-2H3
InChIKeyLBRXFOHUCVTQKY-UHFFFAOYSA-N
MW430.58 g/mol
LogP7.28
Rot. Bonds14

About 7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol

7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol (PubChem CID 67627691) has the molecular formula C26H36F2N2O and a molecular weight of 430.58 g/mol. Its IUPAC name is 7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol.

Molecular Properties

Compound Name7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol
PubChem CID67627691
Molecular FormulaC26H36F2N2O
Molecular Weight430.58 g/mol
Exact Mass430.28
IUPAC Name7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol
SMILESCCCCCCCC=Cc1cnc(-c2ccc(CCCCCC(C)O)c(F)c2F)nc1
InChIInChI=1S/C26H36F2N2O/c1-3-4-5-6-7-8-11-14-21-18-29-26(30-19-21)23-17-16-22(24(27)25(23)28)15-12-9-10-13-20(2)31/h11,14,16-20,31H,3-10,12-13,15H2,1-2H3
InChIKeyLBRXFOHUCVTQKY-UHFFFAOYSA-N
XLogP7.28
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.58
LogP ≤ 57.28
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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Related Compounds

2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-non-1-enylpyrimidine
CID 67627529
2-(4-decyl-2,3-difluorophenyl)-5-(5-fluorohexyl)pyrimidine
CID 21197036
2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine
CID 54017457
2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine
CID 21197075
2-(4-decoxy-2,3-difluorophenyl)-5-non-1-enylpyrimidine
CID 54375620
2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-octoxypyrimidine
CID 21197146
2-(2,3-difluoro-4-pentylphenyl)-5-(2-fluorooctoxy)pyrimidine
CID 54370938
2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine
CID 70114963
2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol
CID 19352710
1-butyl-2,3-difluoro-4-[4-[(E)-8-fluorooct-1-enyl]phenyl]benzene
CID 118316515
2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265047
(E)-7-[4-(5-decoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
CID 19352520

Frequently Asked Questions

What is the IUPAC name of 7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol?
The IUPAC name of 7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol (CID 67627691) is 7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol.
What is the SMILES notation for 7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol?
The canonical SMILES for 7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol is CCCCCCCC=Cc1cnc(-c2ccc(CCCCCC(C)O)c(F)c2F)nc1.
What is the InChIKey of 7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol?
The InChIKey is LBRXFOHUCVTQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N2O/c1-3-4-5-6-7-8-11-14-21-18-29-26(30-19-21)23-17-16-22(24(27)25(23)28)15-12-9-10-13-20(2)31/h11,14,16-20,31H,3-10,12-13,15H2,1-2H3.
What are the key properties of 7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol?
7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol has a molecular weight of 430.58 g/mol, XLogP of 7.28, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol is sourced from PubChem (CID 67627691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).