3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine

C21H27NO2 — CID 18392782

IUPAC3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine
SMILESC/C=C(\CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIInChI=1S/C21H27NO2/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h8,10-12H,9H2,1-7H3/b18-8+
InChIKeyNAKAGOOICRJDFB-QGMBQPNBSA-N
MW325.45 g/mol
LogP6.11
Rot. Bonds5

About 3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine

3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine (PubChem CID 18392782) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine.

Molecular Properties

Compound Name3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine
PubChem CID18392782
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine
SMILESC/C=C(\CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIInChI=1S/C21H27NO2/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h8,10-12H,9H2,1-7H3/b18-8+
InChIKeyNAKAGOOICRJDFB-QGMBQPNBSA-N
XLogP6.11
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine?
The IUPAC name of 3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine (CID 18392782) is 3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine.
What is the SMILES notation for 3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine?
The canonical SMILES for 3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine is C/C=C(\CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C.
What is the InChIKey of 3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine?
The InChIKey is NAKAGOOICRJDFB-QGMBQPNBSA-N. The full InChI is InChI=1S/C21H27NO2/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h8,10-12H,9H2,1-7H3/b18-8+.
What are the key properties of 3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine?
3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine has a molecular weight of 325.45 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-4-[(E)-pent-2-en-3-yl]oxy-2-(2,4,6-trimethylphenoxy)pyridine is sourced from PubChem (CID 18392782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).