2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane

C35H41F3O — CID 67733328

IUPAC2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C35H41F3O/c1-3-5-7-8-9-10-11-27-18-22-32(35(38)34(27)37)26-15-13-25(14-16-26)31-21-19-28(23-33(31)36)29-17-20-30(39-24-29)12-6-4-2/h4,13-16,18-19,21-23,29-30H,2-3,5-12,17,20,24H2,1H3
InChIKeyWXARKBJOZCMJRW-UHFFFAOYSA-N
MW534.71 g/mol
LogP10.57
Rot. Bonds13

About 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane

2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane (PubChem CID 67733328) has the molecular formula C35H41F3O and a molecular weight of 534.71 g/mol. Its IUPAC name is 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane.

Molecular Properties

Compound Name2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane
PubChem CID67733328
Molecular FormulaC35H41F3O
Molecular Weight534.71 g/mol
Exact Mass534.31
IUPAC Name2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C35H41F3O/c1-3-5-7-8-9-10-11-27-18-22-32(35(38)34(27)37)26-15-13-25(14-16-26)31-21-19-28(23-33(31)36)29-17-20-30(39-24-29)12-6-4-2/h4,13-16,18-19,21-23,29-30H,2-3,5-12,17,20,24H2,1H3
InChIKeyWXARKBJOZCMJRW-UHFFFAOYSA-N
XLogP10.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 510.57
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'}

Analyze 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane
CID 77344238
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733167
2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67736168
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane
CID 67735996
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane
CID 67733316
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
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
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyloxane
CID 77344309
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77344920
5-[4-(4-ethyl-2,3-difluorophenyl)-3-fluorophenyl]-2-hexyloxane
CID 126764861

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane?
The IUPAC name of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane (CID 67733328) is 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane.
What is the SMILES notation for 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane?
The canonical SMILES for 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1.
What is the InChIKey of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane?
The InChIKey is WXARKBJOZCMJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3O/c1-3-5-7-8-9-10-11-27-18-22-32(35(38)34(27)37)26-15-13-25(14-16-26)31-21-19-28(23-33(31)36)29-17-20-30(39-24-29)12-6-4-2/h4,13-16,18-19,21-23,29-30H,2-3,5-12,17,20,24H2,1H3.
What are the key properties of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane?
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane has a molecular weight of 534.71 g/mol, XLogP of 10.57, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane is sourced from PubChem (CID 67733328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).