2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine

C28H22F4N2O — CID 67732794

IUPAC2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(-c4ncc(CCC)cn4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C28H22F4N2O/c1-3-5-17-15-33-28(34-16-17)22-11-10-20(24(29)26(22)31)18-6-8-19(9-7-18)21-12-13-23(35-14-4-2)27(32)25(21)30/h4,6-13,15-16H,2-3,5,14H2,1H3
InChIKeyDVLNDEMMIHDQBK-UHFFFAOYSA-N
MW478.49 g/mol
LogP7.55
Rot. Bonds8

About 2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine

2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine (PubChem CID 67732794) has the molecular formula C28H22F4N2O and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine
PubChem CID67732794
Molecular FormulaC28H22F4N2O
Molecular Weight478.49 g/mol
Exact Mass478.17
IUPAC Name2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(-c4ncc(CCC)cn4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C28H22F4N2O/c1-3-5-17-15-33-28(34-16-17)22-11-10-20(24(29)26(22)31)18-6-8-19(9-7-18)21-12-13-23(35-14-4-2)27(32)25(21)30/h4,6-13,15-16H,2-3,5,14H2,1H3
InChIKeyDVLNDEMMIHDQBK-UHFFFAOYSA-N
XLogP7.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-methylpyrimidine
CID 143773181
1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 141431831
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 102290250
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 118191628
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-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263076
1-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 134358599
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine (CID 67732794) is 2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine is C=CCOc1ccc(-c2ccc(-c3ccc(-c4ncc(CCC)cn4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine?
The InChIKey is DVLNDEMMIHDQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N2O/c1-3-5-17-15-33-28(34-16-17)22-11-10-20(24(29)26(22)31)18-6-8-19(9-7-18)21-12-13-23(35-14-4-2)27(32)25(21)30/h4,6-13,15-16H,2-3,5,14H2,1H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine?
2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine has a molecular weight of 478.49 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorophenyl]-5-propylpyrimidine is sourced from PubChem (CID 67732794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).