5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane

C29H29F3O2 — CID 67736655

IUPAC5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1OCC(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C29H29F3O2/c1-3-5-7-21-12-15-25(29(32)28(21)31)20-10-8-19(9-11-20)22-13-14-24(26(30)16-22)23-17-33-27(6-4-2)34-18-23/h4,6,8-16,23,27H,3,5,7,17-18H2,1-2H3/b6-4+
InChIKeyQSTYMUPWJLRTKP-GQCTYLIASA-N
MW466.54 g/mol
LogP7.81
Rot. Bonds7

About 5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane

5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 67736655) has the molecular formula C29H29F3O2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID67736655
Molecular FormulaC29H29F3O2
Molecular Weight466.54 g/mol
Exact Mass466.21
IUPAC Name5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1OCC(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C29H29F3O2/c1-3-5-7-21-12-15-25(29(32)28(21)31)20-10-8-19(9-11-20)22-13-14-24(26(30)16-22)23-17-33-27(6-4-2)34-18-23/h4,6,8-16,23,27H,3,5,7,17-18H2,1-2H3/b6-4+
InChIKeyQSTYMUPWJLRTKP-GQCTYLIASA-N
XLogP7.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67736639
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345127
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345268
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67737125
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane
CID 77344287
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345138
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736737
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734944
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77344920
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736353
5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
CID 70867004
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyloxane
CID 77344309

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane (CID 67736655) is 5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1OCC(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4F)cc3)cc2F)CO1.
What is the InChIKey of 5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?
The InChIKey is QSTYMUPWJLRTKP-GQCTYLIASA-N. The full InChI is InChI=1S/C29H29F3O2/c1-3-5-7-21-12-15-25(29(32)28(21)31)20-10-8-19(9-11-20)22-13-14-24(26(30)16-22)23-17-33-27(6-4-2)34-18-23/h4,6,8-16,23,27H,3,5,7,17-18H2,1-2H3/b6-4+.
What are the key properties of 5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane?
5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 466.54 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 67736655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).