2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine

C28H40F2N2O — CID 54017457

IUPAC2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine
SMILESCCCCCCCC=Cc1cnc(-c2ccc(OCCCCCCCCC)c(F)c2F)nc1
InChIInChI=1S/C28H40F2N2O/c1-3-5-7-9-11-13-15-17-23-21-31-28(32-22-23)24-18-19-25(27(30)26(24)29)33-20-16-14-12-10-8-6-4-2/h15,17-19,21-22H,3-14,16,20H2,1-2H3
InChIKeyKWORBOCWGPEOEB-UHFFFAOYSA-N
MW458.64 g/mol
LogP8.92
Rot. Bonds17

About 2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine

2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine (PubChem CID 54017457) has the molecular formula C28H40F2N2O and a molecular weight of 458.64 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine.

Molecular Properties

Compound Name2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine
PubChem CID54017457
Molecular FormulaC28H40F2N2O
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Name2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine
SMILESCCCCCCCC=Cc1cnc(-c2ccc(OCCCCCCCCC)c(F)c2F)nc1
InChIInChI=1S/C28H40F2N2O/c1-3-5-7-9-11-13-15-17-23-21-31-28(32-22-23)24-18-19-25(27(30)26(24)29)33-20-16-14-12-10-8-6-4-2/h15,17-19,21-22H,3-14,16,20H2,1-2H3
InChIKeyKWORBOCWGPEOEB-UHFFFAOYSA-N
XLogP8.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine
CID 139715582
2-[2,3-difluoro-4-(6-fluoroheptyl)phenyl]-5-non-1-enylpyrimidine
CID 67627529
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263076
7-[2,3-difluoro-4-(5-non-1-enylpyrimidin-2-yl)phenyl]heptan-2-ol
CID 67627691
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2-(4-dec-1-enyl-2,3-difluorophenyl)-5-nonylpyrimidine
CID 70114963
1-decoxy-2,3-difluoro-4-[2-[4-[(E)-hept-1-enyl]phenyl]ethynyl]benzene
CID 22922837
1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene
CID 21267371

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine?
The IUPAC name of 2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine (CID 54017457) is 2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine.
What is the SMILES notation for 2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine?
The canonical SMILES for 2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine is CCCCCCCC=Cc1cnc(-c2ccc(OCCCCCCCCC)c(F)c2F)nc1.
What is the InChIKey of 2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine?
The InChIKey is KWORBOCWGPEOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N2O/c1-3-5-7-9-11-13-15-17-23-21-31-28(32-22-23)24-18-19-25(27(30)26(24)29)33-20-16-14-12-10-8-6-4-2/h15,17-19,21-22H,3-14,16,20H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine?
2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine has a molecular weight of 458.64 g/mol, XLogP of 8.92, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-nonoxyphenyl)-5-non-1-enylpyrimidine is sourced from PubChem (CID 54017457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).