2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane

C22H23FO2 — CID 18653647

IUPAC2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane
SMILESCC#Cc1ccc(-c2ccc(C3OCC(CCC)CO3)cc2)cc1F
InChIInChI=1S/C22H23FO2/c1-3-5-16-14-24-22(25-15-16)19-10-7-17(8-11-19)20-12-9-18(6-4-2)21(23)13-20/h7-13,16,22H,3,5,14-15H2,1-2H3
InChIKeyJZINOFGSZZITEE-UHFFFAOYSA-N
MW338.42 g/mol
LogP5.33
Rot. Bonds4

About 2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane

2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane (PubChem CID 18653647) has the molecular formula C22H23FO2 and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane
PubChem CID18653647
Molecular FormulaC22H23FO2
Molecular Weight338.42 g/mol
Exact Mass338.17
IUPAC Name2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane
SMILESCC#Cc1ccc(-c2ccc(C3OCC(CCC)CO3)cc2)cc1F
InChIInChI=1S/C22H23FO2/c1-3-5-16-14-24-22(25-15-16)19-10-7-17(8-11-19)20-12-9-18(6-4-2)21(23)13-20/h7-13,16,22H,3,5,14-15H2,1-2H3
InChIKeyJZINOFGSZZITEE-UHFFFAOYSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.42
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane (CID 18653647) is 2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane is CC#Cc1ccc(-c2ccc(C3OCC(CCC)CO3)cc2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane?
The InChIKey is JZINOFGSZZITEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO2/c1-3-5-16-14-24-22(25-15-16)19-10-7-17(8-11-19)20-12-9-18(6-4-2)21(23)13-20/h7-13,16,22H,3,5,14-15H2,1-2H3.
What are the key properties of 2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane?
2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane has a molecular weight of 338.42 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 18653647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).