5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane

C30H31F3O — CID 67733316

IUPAC5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane
SMILESC/C=C/CCC1CCC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C30H31F3O/c1-3-5-6-7-25-15-12-24(19-34-25)23-14-16-26(28(31)18-23)21-8-10-22(11-9-21)27-17-13-20(4-2)29(32)30(27)33/h3,5,8-11,13-14,16-18,24-25H,4,6-7,12,15,19H2,1-2H3/b5-3+
InChIKeyZRMMQJRRDQVHKE-HWKANZROSA-N
MW464.57 g/mol
LogP8.62
Rot. Bonds7

About 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane

5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane (PubChem CID 67733316) has the molecular formula C30H31F3O and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane.

Molecular Properties

Compound Name5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane
PubChem CID67733316
Molecular FormulaC30H31F3O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane
SMILESC/C=C/CCC1CCC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C30H31F3O/c1-3-5-6-7-25-15-12-24(19-34-25)23-14-16-26(28(31)18-23)21-8-10-22(11-9-21)27-17-13-20(4-2)29(32)30(27)33/h3,5,8-11,13-14,16-18,24-25H,4,6-7,12,15,19H2,1-2H3/b5-3+
InChIKeyZRMMQJRRDQVHKE-HWKANZROSA-N
XLogP8.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane
CID 77344238
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane
CID 77344952
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane
CID 67733328
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyloxane
CID 77344309
5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane
CID 126764861
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736113
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736126
2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67736227
2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane
CID 67733865
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772631
5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane
CID 91216721
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734960

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane?
The IUPAC name of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane (CID 67733316) is 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane.
What is the SMILES notation for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane?
The canonical SMILES for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane is C/C=C/CCC1CCC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2)CO1.
What is the InChIKey of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane?
The InChIKey is ZRMMQJRRDQVHKE-HWKANZROSA-N. The full InChI is InChI=1S/C30H31F3O/c1-3-5-6-7-25-15-12-24(19-34-25)23-14-16-26(28(31)18-23)21-8-10-22(11-9-21)27-17-13-20(4-2)29(32)30(27)33/h3,5,8-11,13-14,16-18,24-25H,4,6-7,12,15,19H2,1-2H3/b5-3+.
What are the key properties of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane?
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane has a molecular weight of 464.57 g/mol, XLogP of 8.62, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane is sourced from PubChem (CID 67733316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).