2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane

C30H31F3O — CID 67732645

IUPAC2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C30H31F3O/c1-3-5-6-7-23-13-15-25(30(33)29(23)32)22-11-9-21(10-12-22)24-14-16-26(27(31)18-24)28-17-8-20(4-2)19-34-28/h4,9-16,18,20,28H,2-3,5-8,17,19H2,1H3
InChIKeySUZPZRJWMODASI-UHFFFAOYSA-N
MW464.57 g/mol
LogP8.82
Rot. Bonds8

About 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane

2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane (PubChem CID 67732645) has the molecular formula C30H31F3O and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
PubChem CID67732645
Molecular FormulaC30H31F3O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C30H31F3O/c1-3-5-6-7-23-13-15-25(30(33)29(23)32)22-11-9-21(10-12-22)24-14-16-26(27(31)18-24)28-17-8-20(4-2)19-34-28/h4,9-16,18,20,28H,2-3,5-8,17,19H2,1H3
InChIKeySUZPZRJWMODASI-UHFFFAOYSA-N
XLogP8.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 58.82
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-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732561
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
CID 143773009
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
CID 67732658
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732567
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
CID 126764455
2-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732851
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
CID 126764442
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734944
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-ethenyl-1,3-dioxane
CID 67735380
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70866970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane (CID 67732645) is 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)cc3)cc2F)OC1.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane?
The InChIKey is SUZPZRJWMODASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O/c1-3-5-6-7-23-13-15-25(30(33)29(23)32)22-11-9-21(10-12-22)24-14-16-26(27(31)18-24)28-17-8-20(4-2)19-34-28/h4,9-16,18,20,28H,2-3,5-8,17,19H2,1H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane?
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane has a molecular weight of 464.57 g/mol, XLogP of 8.82, 8 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-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane is sourced from PubChem (CID 67732645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).