2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine

C22H32FNO2 — CID 135033897

IUPAC2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine
SMILESC=C(OCC)C(C)(CCC1=C(C)CCCC1(C)C)Oc1cccc(F)n1
InChIInChI=1S/C22H32FNO2/c1-7-25-17(3)22(6,26-20-12-8-11-19(23)24-20)15-13-18-16(2)10-9-14-21(18,4)5/h8,11-12H,3,7,9-10,13-15H2,1-2,4-6H3
InChIKeyKRUNJMDLQQKTAH-UHFFFAOYSA-N
MW361.50 g/mol
LogP6.22
Rot. Bonds8

About 2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine

2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine (PubChem CID 135033897) has the molecular formula C22H32FNO2 and a molecular weight of 361.50 g/mol. Its IUPAC name is 2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine.

Molecular Properties

Compound Name2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine
PubChem CID135033897
Molecular FormulaC22H32FNO2
Molecular Weight361.50 g/mol
Exact Mass361.24
IUPAC Name2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine
SMILESC=C(OCC)C(C)(CCC1=C(C)CCCC1(C)C)Oc1cccc(F)n1
InChIInChI=1S/C22H32FNO2/c1-7-25-17(3)22(6,26-20-12-8-11-19(23)24-20)15-13-18-16(2)10-9-14-21(18,4)5/h8,11-12H,3,7,9-10,13-15H2,1-2,4-6H3
InChIKeyKRUNJMDLQQKTAH-UHFFFAOYSA-N
XLogP6.22
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.50
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Fluoro-6-(2-methoxy-4-methylphenoxy)pyridine
CID 59191403
2-Fluoro-6-[2-methoxy-4-(2,2,2-trifluoroethyl)phenoxy]pyridine
CID 59191408
2-(4-Octyloxyphenyl)-6-fluoropyridine
CID 17911500
2-Fluoro-6-(4-hexoxyphenyl)-3-octylpyridine
CID 20679713
6-Benzyloxy-2-fluoropyridine-3-boronic acid
CID 53216459
2-Fluoro-6-(2-fluorododec-1-en-3-yloxy)pyridine
CID 71469715
2-(2-Ethoxy-5-methylhex-1-en-3-yl)oxy-6-fluoropyridine
CID 101965805
2-(1-Cyclopropyl-2-ethoxyprop-2-enoxy)-6-fluoropyridine
CID 121004319
2-Phenyl-6-(2,2,2-trifluoroethoxy)pyridine
CID 135043638
2-Fluoro-6-(1-prop-1-en-2-ylcyclobutyl)oxypyridine
CID 135044755
2-Fluoro-6-(2-fluoro-3-phenylpent-1-en-3-yl)oxypyridine
CID 135044890
6-(2-Fluorophenyl)-3-phenyl-2-propoxypyridine
CID 138757062

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine?
The IUPAC name of 2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine (CID 135033897) is 2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine.
What is the SMILES notation for 2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine?
The canonical SMILES for 2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine is C=C(OCC)C(C)(CCC1=C(C)CCCC1(C)C)Oc1cccc(F)n1.
What is the InChIKey of 2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine?
The InChIKey is KRUNJMDLQQKTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FNO2/c1-7-25-17(3)22(6,26-20-12-8-11-19(23)24-20)15-13-18-16(2)10-9-14-21(18,4)5/h8,11-12H,3,7,9-10,13-15H2,1-2,4-6H3.
What are the key properties of 2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine?
2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine has a molecular weight of 361.50 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-yl]oxy-6-fluoropyridine is sourced from PubChem (CID 135033897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).