5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine

C28H24F4N2O2 — CID 70946215

IUPAC5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine
SMILESCCOCc1ccc(-c2ccc(CCc3ccc(-c4cnc(OC)nc4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C28H24F4N2O2/c1-3-36-16-20-11-13-22(26(31)25(20)30)18-7-4-17(5-8-18)6-9-19-10-12-23(27(32)24(19)29)21-14-33-28(35-2)34-15-21/h4-5,7-8,10-15H,3,6,9,16H2,1-2H3
InChIKeyOJXUDRFREIQBSB-UHFFFAOYSA-N
MW496.50 g/mol
LogP6.70
Rot. Bonds9

About 5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine

5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine (PubChem CID 70946215) has the molecular formula C28H24F4N2O2 and a molecular weight of 496.50 g/mol. Its IUPAC name is 5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine.

Molecular Properties

Compound Name5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine
PubChem CID70946215
Molecular FormulaC28H24F4N2O2
Molecular Weight496.50 g/mol
Exact Mass496.18
IUPAC Name5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine
SMILESCCOCc1ccc(-c2ccc(CCc3ccc(-c4cnc(OC)nc4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C28H24F4N2O2/c1-3-36-16-20-11-13-22(26(31)25(20)30)18-7-4-17(5-8-18)6-9-19-10-12-23(27(32)24(19)29)21-14-33-28(35-2)34-15-21/h4-5,7-8,10-15H,3,6,9,16H2,1-2H3
InChIKeyOJXUDRFREIQBSB-UHFFFAOYSA-N
XLogP6.70
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
CID 70946204
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]ethyl]-2,3-difluoro-4-phenylbenzene
CID 163764553
1-ethoxy-4-[2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorobenzene
CID 89430735
1-[4-[2-(2,3-difluoro-4-propylphenyl)ethyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 58140627
1-[4-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]cyclohexyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 70946168
1-[2-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]ethyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 143909052
1-[4-[(E)-2-(2,3-difluoro-4-methoxyphenyl)ethenyl]phenyl]-4-(ethoxymethyl)-2,3-difluorobenzene
CID 89139958
1-[2-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]ethyl]-2,3-difluoro-4-(4-methoxycyclohexen-1-yl)benzene
CID 70946080
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene
CID 89429977
[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethyl]-3-fluorophenyl]methanol
CID 58141328
6-[2-[2,3-difluoro-4-(4-propylphenyl)phenyl]ethyl]-1,2,3-trifluoronaphthalene
CID 118858657

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine?
The IUPAC name of 5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine (CID 70946215) is 5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine.
What is the SMILES notation for 5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine?
The canonical SMILES for 5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine is CCOCc1ccc(-c2ccc(CCc3ccc(-c4cnc(OC)nc4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine?
The InChIKey is OJXUDRFREIQBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N2O2/c1-3-36-16-20-11-13-22(26(31)25(20)30)18-7-4-17(5-8-18)6-9-19-10-12-23(27(32)24(19)29)21-14-33-28(35-2)34-15-21/h4-5,7-8,10-15H,3,6,9,16H2,1-2H3.
What are the key properties of 5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine?
5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine has a molecular weight of 496.50 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[4-(ethoxymethyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorophenyl]-2-methoxypyrimidine is sourced from PubChem (CID 70946215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).