3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane

C28H30Cl2FNO2 — CID 143725025

IUPAC3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane
SMILESC1CCOCC1.C=C(C)c1ccc(-c2cnc(C)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cc1
InChIInChI=1S/C23H20Cl2FNO.C5H10O/c1-13(2)16-5-7-17(8-6-16)18-11-21(14(3)27-12-18)28-15(4)22-19(24)9-10-20(26)23(22)25;1-2-4-6-5-3-1/h5-12,15H,1H2,2-4H3;1-5H2
InChIKeyBLXZDNVIAAWNQY-UHFFFAOYSA-N
MW502.46 g/mol
LogP8.86
Rot. Bonds5

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane (PubChem CID 143725025) has the molecular formula C28H30Cl2FNO2 and a molecular weight of 502.46 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane
PubChem CID143725025
Molecular FormulaC28H30Cl2FNO2
Molecular Weight502.46 g/mol
Exact Mass501.16
IUPAC Name3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane
SMILESC1CCOCC1.C=C(C)c1ccc(-c2cnc(C)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cc1
InChIInChI=1S/C23H20Cl2FNO.C5H10O/c1-13(2)16-5-7-17(8-6-16)18-11-21(14(3)27-12-18)28-15(4)22-19(24)9-10-20(26)23(22)25;1-2-4-6-5-3-1/h5-12,15H,1H2,2-4H3;1-5H2
InChIKeyBLXZDNVIAAWNQY-UHFFFAOYSA-N
XLogP8.86
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane 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 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane?
The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane (CID 143725025) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane?
The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane is C1CCOCC1.C=C(C)c1ccc(-c2cnc(C)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)cc1.
What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane?
The InChIKey is BLXZDNVIAAWNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FNO.C5H10O/c1-13(2)16-5-7-17(8-6-16)18-11-21(14(3)27-12-18)28-15(4)22-19(24)9-10-20(26)23(22)25;1-2-4-6-5-3-1/h5-12,15H,1H2,2-4H3;1-5H2.
What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane?
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane has a molecular weight of 502.46 g/mol, XLogP of 8.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-(4-prop-1-en-2-ylphenyl)pyridine;oxane is sourced from PubChem (CID 143725025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).