2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine

C24H34F2N2O — CID 19763062

IUPAC2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
SMILESCCCCCCCOc1ccc(-c2ncc(CCCCCCC)cn2)c(F)c1F
InChIInChI=1S/C24H34F2N2O/c1-3-5-7-9-11-13-19-17-27-24(28-18-19)20-14-15-21(23(26)22(20)25)29-16-12-10-8-6-4-2/h14-15,17-18H,3-13,16H2,1-2H3
InChIKeyZBQLFGXKUXCJAA-UHFFFAOYSA-N
MW404.55 g/mol
LogP7.28
Rot. Bonds14

About 2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine

2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine (PubChem CID 19763062) has the molecular formula C24H34F2N2O and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine.

Molecular Properties

Compound Name2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
PubChem CID19763062
Molecular FormulaC24H34F2N2O
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
SMILESCCCCCCCOc1ccc(-c2ncc(CCCCCCC)cn2)c(F)c1F
InChIInChI=1S/C24H34F2N2O/c1-3-5-7-9-11-13-19-17-27-24(28-18-19)20-14-15-21(23(26)22(20)25)29-16-12-10-8-6-4-2/h14-15,17-18H,3-13,16H2,1-2H3
InChIKeyZBQLFGXKUXCJAA-UHFFFAOYSA-N
XLogP7.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 57.28
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-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010
2-(4-decoxy-2,3-difluorophenyl)-5-ethynylpyrimidine
CID 139715582
2,3-difluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-(4-methylphenyl)-4-(4-nonylphenyl)benzene;2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-octoxybenzene;2,3-difluoro-1-octoxy-4-(4-pentylphenyl)benzene;2,3-difluoro-1-octoxy-4-[4-(4-pentylphenyl)phenyl]benzene;2-(4-nonoxyphenyl)-5-nonylpyrimidine
CID 159025198
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
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine?
The IUPAC name of 2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine (CID 19763062) is 2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine.
What is the SMILES notation for 2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine?
The canonical SMILES for 2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine is CCCCCCCOc1ccc(-c2ncc(CCCCCCC)cn2)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine?
The InChIKey is ZBQLFGXKUXCJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N2O/c1-3-5-7-9-11-13-19-17-27-24(28-18-19)20-14-15-21(23(26)22(20)25)29-16-12-10-8-6-4-2/h14-15,17-18H,3-13,16H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine?
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine has a molecular weight of 404.55 g/mol, XLogP of 7.28, 14 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-heptoxyphenyl)-5-heptylpyrimidine is sourced from PubChem (CID 19763062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).