5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane

C27H27F3O2 — CID 143772839

IUPAC5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane
SMILESC=CCCC1COC(c2ccc(-c3ccc(C4=CC=C(C)C(F)C4F)cc3)c(F)c2)OC1
InChIInChI=1S/C27H27F3O2/c1-3-4-5-18-15-31-27(32-16-18)21-11-13-22(24(28)14-21)19-7-9-20(10-8-19)23-12-6-17(2)25(29)26(23)30/h3,6-14,18,25-27H,1,4-5,15-16H2,2H3
InChIKeyDMIKOAUCVPUVSG-UHFFFAOYSA-N
MW440.51 g/mol
LogP7.14
Rot. Bonds6

About 5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane

5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane (PubChem CID 143772839) has the molecular formula C27H27F3O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane
PubChem CID143772839
Molecular FormulaC27H27F3O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane
SMILESC=CCCC1COC(c2ccc(-c3ccc(C4=CC=C(C)C(F)C4F)cc3)c(F)c2)OC1
InChIInChI=1S/C27H27F3O2/c1-3-4-5-18-15-31-27(32-16-18)21-11-13-22(24(28)14-21)19-7-9-20(10-8-19)23-12-6-17(2)25(29)26(23)30/h3,6-14,18,25-27H,1,4-5,15-16H2,2H3
InChIKeyDMIKOAUCVPUVSG-UHFFFAOYSA-N
XLogP7.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 57.14
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

2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane
CID 143773092
2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950737
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67735532
5-hex-5-enyl-2-[4-(4-methylphenyl)phenyl]-1,3-dioxane
CID 59498812
1-[4-(5,6-difluoro-4-pent-4-enylcyclohexa-1,3-dien-1-yl)phenyl]-2-fluoro-4-(4-methylcyclohexyl)benzene
CID 143773190
5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane
CID 122577039
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane
CID 18652891
2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 88998526
5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane
CID 89129225
5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67734515
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734651

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane?
The IUPAC name of 5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane (CID 143772839) is 5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane.
What is the SMILES notation for 5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane?
The canonical SMILES for 5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane is C=CCCC1COC(c2ccc(-c3ccc(C4=CC=C(C)C(F)C4F)cc3)c(F)c2)OC1.
What is the InChIKey of 5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane?
The InChIKey is DMIKOAUCVPUVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O2/c1-3-4-5-18-15-31-27(32-16-18)21-11-13-22(24(28)14-21)19-7-9-20(10-8-19)23-12-6-17(2)25(29)26(23)30/h3,6-14,18,25-27H,1,4-5,15-16H2,2H3.
What are the key properties of 5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane?
5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane has a molecular weight of 440.51 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane is sourced from PubChem (CID 143772839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).