2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine

C29H42F2N2O — CID 21197075

IUPAC2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine
SMILESCCCCCCC/C=C/c1cnc(-c2ccc(OCCCCCCCCCC)c(F)c2F)nc1
InChIInChI=1S/C29H42F2N2O/c1-3-5-7-9-11-13-15-17-21-34-26-20-19-25(27(30)28(26)31)29-32-22-24(23-33-29)18-16-14-12-10-8-6-4-2/h16,18-20,22-23H,3-15,17,21H2,1-2H3/b18-16+
InChIKeyUWHCAABIIIASMB-FBMGVBCBSA-N
MW472.66 g/mol
LogP9.31
Rot. Bonds18

About 2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine

2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine (PubChem CID 21197075) has the molecular formula C29H42F2N2O and a molecular weight of 472.66 g/mol. Its IUPAC name is 2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine.

Molecular Properties

Compound Name2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine
PubChem CID21197075
Molecular FormulaC29H42F2N2O
Molecular Weight472.66 g/mol
Exact Mass472.33
IUPAC Name2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine
SMILESCCCCCCC/C=C/c1cnc(-c2ccc(OCCCCCCCCCC)c(F)c2F)nc1
InChIInChI=1S/C29H42F2N2O/c1-3-5-7-9-11-13-15-17-21-34-26-20-19-25(27(30)28(26)31)29-32-22-24(23-33-29)18-16-14-12-10-8-6-4-2/h16,18-20,22-23H,3-15,17,21H2,1-2H3/b18-16+
InChIKeyUWHCAABIIIASMB-FBMGVBCBSA-N
XLogP9.31
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 59.31
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-nonoxyphenyl)-5-non-1-enylpyrimidine
CID 54017457
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-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine?
The IUPAC name of 2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine (CID 21197075) is 2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine.
What is the SMILES notation for 2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine?
The canonical SMILES for 2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine is CCCCCCC/C=C/c1cnc(-c2ccc(OCCCCCCCCCC)c(F)c2F)nc1.
What is the InChIKey of 2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine?
The InChIKey is UWHCAABIIIASMB-FBMGVBCBSA-N. The full InChI is InChI=1S/C29H42F2N2O/c1-3-5-7-9-11-13-15-17-21-34-26-20-19-25(27(30)28(26)31)29-32-22-24(23-33-29)18-16-14-12-10-8-6-4-2/h16,18-20,22-23H,3-15,17,21H2,1-2H3/b18-16+.
What are the key properties of 2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine?
2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine has a molecular weight of 472.66 g/mol, XLogP of 9.31, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxy-2,3-difluorophenyl)-5-[(E)-non-1-enyl]pyrimidine is sourced from PubChem (CID 21197075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).