2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane

C17H23ClF2O2 — CID 20656710

IUPAC2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCCCc2cc(F)c(F)c(Cl)c2)OC1
InChIInChI=1S/C17H23ClF2O2/c1-2-5-13-10-21-16(22-11-13)7-4-3-6-12-8-14(18)17(20)15(19)9-12/h8-9,13,16H,2-7,10-11H2,1H3
InChIKeyKXOLWKSGZSZWPB-UHFFFAOYSA-N
MW332.82 g/mol
LogP5.12
Rot. Bonds7

About 2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane

2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane (PubChem CID 20656710) has the molecular formula C17H23ClF2O2 and a molecular weight of 332.82 g/mol. Its IUPAC name is 2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane
PubChem CID20656710
Molecular FormulaC17H23ClF2O2
Molecular Weight332.82 g/mol
Exact Mass332.14
IUPAC Name2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCCCc2cc(F)c(F)c(Cl)c2)OC1
InChIInChI=1S/C17H23ClF2O2/c1-2-5-13-10-21-16(22-11-13)7-4-3-6-12-8-14(18)17(20)15(19)9-12/h8-9,13,16H,2-7,10-11H2,1H3
InChIKeyKXOLWKSGZSZWPB-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.82
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane (CID 20656710) is 2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane is CCCC1COC(CCCCc2cc(F)c(F)c(Cl)c2)OC1.
What is the InChIKey of 2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane?
The InChIKey is KXOLWKSGZSZWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF2O2/c1-2-5-13-10-21-16(22-11-13)7-4-3-6-12-8-14(18)17(20)15(19)9-12/h8-9,13,16H,2-7,10-11H2,1H3.
What are the key properties of 2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane?
2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane has a molecular weight of 332.82 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4,5-difluorophenyl)butyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).