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

C34H39F3O — CID 77344059

IUPAC2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane
SMILESCCC=CCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C34H39F3O/c1-3-5-7-9-11-27-17-20-30(34(37)33(27)36)26-15-13-25(14-16-26)29-19-18-28(22-31(29)35)32-21-12-24(23-38-32)10-8-6-4-2/h5,7,13-20,22,24,32H,3-4,6,8-12,21,23H2,1-2H3
InChIKeyRPTVVYOOUMZWSG-UHFFFAOYSA-N
MW520.68 g/mol
LogP10.38
Rot. Bonds11

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

2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane (PubChem CID 77344059) has the molecular formula C34H39F3O and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane
PubChem CID77344059
Molecular FormulaC34H39F3O
Molecular Weight520.68 g/mol
Exact Mass520.30
IUPAC Name2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane
SMILESCCC=CCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C34H39F3O/c1-3-5-7-9-11-27-17-20-30(34(37)33(27)36)26-15-13-25(14-16-26)29-19-18-28(22-31(29)35)32-21-12-24(23-38-32)10-8-6-4-2/h5,7,13-20,22,24,32H,3-4,6,8-12,21,23H2,1-2H3
InChIKeyRPTVVYOOUMZWSG-UHFFFAOYSA-N
XLogP10.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane
CID 67732465
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
CID 67732127
2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
CID 70820693
2-[4-(4-butyl-2,3-difluorophenyl)-3-fluorophenyl]-5-ethyloxane
CID 126764712
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane
CID 67733078
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732692
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene
CID 77345418
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane
CID 67734760
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344047
2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764470
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344041

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane (CID 77344059) is 2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane is CCC=CCCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCCC)CO4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane?
The InChIKey is RPTVVYOOUMZWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3O/c1-3-5-7-9-11-27-17-20-30(34(37)33(27)36)26-15-13-25(14-16-26)29-19-18-28(22-31(29)35)32-21-12-24(23-38-32)10-8-6-4-2/h5,7,13-20,22,24,32H,3-4,6,8-12,21,23H2,1-2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane?
2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane has a molecular weight of 520.68 g/mol, XLogP of 10.38, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane is sourced from PubChem (CID 77344059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).