5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane

C29H31F3O2 — CID 67733391

IUPAC5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
SMILESCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C29H31F3O2/c1-3-5-23-12-10-22(18-34-23)24-13-11-21(17-26(24)30)19-6-8-20(9-7-19)25-14-15-27(33-16-4-2)29(32)28(25)31/h6-9,11,13-15,17,22-23H,3-5,10,12,16,18H2,1-2H3
InChIKeyHIQWKBCFFVZZOD-UHFFFAOYSA-N
MW468.56 g/mol
LogP8.29
Rot. Bonds8

About 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane (PubChem CID 67733391) has the molecular formula C29H31F3O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
PubChem CID67733391
Molecular FormulaC29H31F3O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
SMILESCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C29H31F3O2/c1-3-5-23-12-10-22(18-34-23)24-13-11-21(17-26(24)30)19-6-8-20(9-7-19)25-14-15-27(33-16-4-2)29(32)28(25)31/h6-9,11,13-15,17,22-23H,3-5,10,12,16,18H2,1-2H3
InChIKeyHIQWKBCFFVZZOD-UHFFFAOYSA-N
XLogP8.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736363
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733822
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733836
5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane
CID 126764693
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736407
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
CID 67737810
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-methoxyoxane
CID 126764609
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane (CID 67733391) is 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane is CCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)OC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane?
The InChIKey is HIQWKBCFFVZZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O2/c1-3-5-23-12-10-22(18-34-23)24-13-11-21(17-26(24)30)19-6-8-20(9-7-19)25-14-15-27(33-16-4-2)29(32)28(25)31/h6-9,11,13-15,17,22-23H,3-5,10,12,16,18H2,1-2H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane?
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane has a molecular weight of 468.56 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane is sourced from PubChem (CID 67733391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).