2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane

C21H21Cl2F3O2 — CID 18332040

IUPAC2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2cc(Cl)c(-c3cc(F)c(F)c(F)c3)c(Cl)c2)OC1
InChIInChI=1S/C21H21Cl2F3O2/c1-2-3-13-10-27-19(28-11-13)5-4-12-6-15(22)20(16(23)7-12)14-8-17(24)21(26)18(25)9-14/h6-9,13,19H,2-5,10-11H2,1H3
InChIKeyPWVLWJJDMWHVSE-UHFFFAOYSA-N
MW433.30 g/mol
LogP6.80
Rot. Bonds6

About 2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane

2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 18332040) has the molecular formula C21H21Cl2F3O2 and a molecular weight of 433.30 g/mol. Its IUPAC name is 2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID18332040
Molecular FormulaC21H21Cl2F3O2
Molecular Weight433.30 g/mol
Exact Mass432.09
IUPAC Name2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2cc(Cl)c(-c3cc(F)c(F)c(F)c3)c(Cl)c2)OC1
InChIInChI=1S/C21H21Cl2F3O2/c1-2-3-13-10-27-19(28-11-13)5-4-12-6-15(22)20(16(23)7-12)14-8-17(24)21(26)18(25)9-14/h6-9,13,19H,2-5,10-11H2,1H3
InChIKeyPWVLWJJDMWHVSE-UHFFFAOYSA-N
XLogP6.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.30
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane (CID 18332040) is 2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCc2cc(Cl)c(-c3cc(F)c(F)c(F)c3)c(Cl)c2)OC1.
What is the InChIKey of 2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is PWVLWJJDMWHVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F3O2/c1-2-3-13-10-27-19(28-11-13)5-4-12-6-15(22)20(16(23)7-12)14-8-17(24)21(26)18(25)9-14/h6-9,13,19H,2-5,10-11H2,1H3.
What are the key properties of 2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 433.30 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-dichloro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 18332040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).