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

C23H26F2O2 — CID 19019219

IUPAC2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane
SMILESCCCCC/C=C/C1COC(c2ccc(-c3ccc(F)c(F)c3)cc2)OC1
InChIInChI=1S/C23H26F2O2/c1-2-3-4-5-6-7-17-15-26-23(27-16-17)19-10-8-18(9-11-19)20-12-13-21(24)22(25)14-20/h6-14,17,23H,2-5,15-16H2,1H3/b7-6+
InChIKeyWCOKJLBKEVVQGT-VOTSOKGWSA-N
MW372.46 g/mol
LogP6.43
Rot. Bonds7

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

2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane (PubChem CID 19019219) has the molecular formula C23H26F2O2 and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane
PubChem CID19019219
Molecular FormulaC23H26F2O2
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane
SMILESCCCCC/C=C/C1COC(c2ccc(-c3ccc(F)c(F)c3)cc2)OC1
InChIInChI=1S/C23H26F2O2/c1-2-3-4-5-6-7-17-15-26-23(27-16-17)19-10-8-18(9-11-19)20-12-13-21(24)22(25)14-20/h6-14,17,23H,2-5,15-16H2,1H3/b7-6+
InChIKeyWCOKJLBKEVVQGT-VOTSOKGWSA-N
XLogP6.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane (CID 19019219) is 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane is CCCCC/C=C/C1COC(c2ccc(-c3ccc(F)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane?
The InChIKey is WCOKJLBKEVVQGT-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H26F2O2/c1-2-3-4-5-6-7-17-15-26-23(27-16-17)19-10-8-18(9-11-19)20-12-13-21(24)22(25)14-20/h6-14,17,23H,2-5,15-16H2,1H3/b7-6+.
What are the key properties of 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane?
2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane has a molecular weight of 372.46 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)phenyl]-5-[(E)-hept-1-enyl]-1,3-dioxane is sourced from PubChem (CID 19019219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).