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

C31H35F3O2 — CID 67733137

IUPAC5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C31H35F3O2/c1-3-5-6-7-25-14-12-24(20-36-25)23-13-15-26(28(32)19-23)21-8-10-22(11-9-21)27-16-17-29(35-18-4-2)31(34)30(27)33/h8-11,13,15-17,19,24-25H,3-7,12,14,18,20H2,1-2H3
InChIKeyJMTBAGGSXYHLEH-UHFFFAOYSA-N
MW496.61 g/mol
LogP9.07
Rot. Bonds10

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

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane (PubChem CID 67733137) has the molecular formula C31H35F3O2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
PubChem CID67733137
Molecular FormulaC31H35F3O2
Molecular Weight496.61 g/mol
Exact Mass496.26
IUPAC Name5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C31H35F3O2/c1-3-5-6-7-25-14-12-24(20-36-25)23-13-15-26(28(32)19-23)21-8-10-22(11-9-21)27-16-17-29(35-18-4-2)31(34)30(27)33/h8-11,13,15-17,19,24-25H,3-7,12,14,18,20H2,1-2H3
InChIKeyJMTBAGGSXYHLEH-UHFFFAOYSA-N
XLogP9.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane
CID 67736030
5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
CID 126764872
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937
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
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane (CID 67733137) is 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane is CCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2)CO1.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane?
The InChIKey is JMTBAGGSXYHLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3O2/c1-3-5-6-7-25-14-12-24(20-36-25)23-13-15-26(28(32)19-23)21-8-10-22(11-9-21)27-16-17-29(35-18-4-2)31(34)30(27)33/h8-11,13,15-17,19,24-25H,3-7,12,14,18,20H2,1-2H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane?
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane has a molecular weight of 496.61 g/mol, XLogP of 9.07, 10 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]-3-fluorophenyl]-2-pentyloxane is sourced from PubChem (CID 67733137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).