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

C29H29F3O — CID 67732623

IUPAC2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane
SMILESC/C=C/CCC1CCC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C29H29F3O/c1-3-4-5-6-20-8-16-27(33-18-20)25-15-13-23(17-26(25)30)21-9-11-22(12-10-21)24-14-7-19(2)28(31)29(24)32/h3-4,7,9-15,17,20,27H,5-6,8,16,18H2,1-2H3/b4-3+
InChIKeyLSNCYWNWXMJBSO-ONEGZZNKSA-N
MW450.54 g/mol
LogP8.57
Rot. Bonds6

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

2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane (PubChem CID 67732623) has the molecular formula C29H29F3O and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane
PubChem CID67732623
Molecular FormulaC29H29F3O
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane
SMILESC/C=C/CCC1CCC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C29H29F3O/c1-3-4-5-6-20-8-16-27(33-18-20)25-15-13-23(17-26(25)30)21-9-11-22(12-10-21)24-14-7-19(2)28(31)29(24)32/h3-4,7,9-15,17,20,27H,5-6,8,16,18H2,1-2H3/b4-3+
InChIKeyLSNCYWNWXMJBSO-ONEGZZNKSA-N
XLogP8.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 58.57
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

2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344046
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732692
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-5-pent-3-enyl-1,3-dioxane
CID 77344786
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734972
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734960
CID 70820769
CID 70820769
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 67730829
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
CID 67732658
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane
CID 58021328
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
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene
CID 67738001

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane (CID 67732623) is 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane is C/C=C/CCC1CCC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)cc2F)OC1.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane?
The InChIKey is LSNCYWNWXMJBSO-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H29F3O/c1-3-4-5-6-20-8-16-27(33-18-20)25-15-13-23(17-26(25)30)21-9-11-22(12-10-21)24-14-7-19(2)28(31)29(24)32/h3-4,7,9-15,17,20,27H,5-6,8,16,18H2,1-2H3/b4-3+.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane?
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane has a molecular weight of 450.54 g/mol, XLogP of 8.57, 6 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-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane is sourced from PubChem (CID 67732623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).