2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine

C53H67N3O3 — CID 158629646

IUPAC2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine
SMILESCCCCC(OC)c1cccc(-c2ccccc2)n1.CCCCOC(CCCC)c1cccc(-c2ccccc2)n1.COC(c1cccc(-c2ccccc2)n1)C(C)C
InChIInChI=1S/C20H27NO.C17H21NO.C16H19NO/c1-3-5-15-20(22-16-6-4-2)19-14-10-13-18(21-19)17-11-8-7-9-12-17;1-3-4-13-17(19-2)16-12-8-11-15(18-16)14-9-6-5-7-10-14;1-12(2)16(18-3)15-11-7-10-14(17-15)13-8-5-4-6-9-13/h7-14,20H,3-6,15-16H2,1-2H3;5-12,17H,3-4,13H2,1-2H3;4-12,16H,1-3H3
InChIKeyHZAKNQGKECHJEN-UHFFFAOYSA-N
MW794.14 g/mol
LogP14.52
Rot. Bonds19

About 2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine

2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine (PubChem CID 158629646) has the molecular formula C53H67N3O3 and a molecular weight of 794.14 g/mol. Its IUPAC name is 2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine.

Molecular Properties

Compound Name2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine
PubChem CID158629646
Molecular FormulaC53H67N3O3
Molecular Weight794.14 g/mol
Exact Mass793.52
IUPAC Name2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine
SMILESCCCCC(OC)c1cccc(-c2ccccc2)n1.CCCCOC(CCCC)c1cccc(-c2ccccc2)n1.COC(c1cccc(-c2ccccc2)n1)C(C)C
InChIInChI=1S/C20H27NO.C17H21NO.C16H19NO/c1-3-5-15-20(22-16-6-4-2)19-14-10-13-18(21-19)17-11-8-7-9-12-17;1-3-4-13-17(19-2)16-12-8-11-15(18-16)14-9-6-5-7-10-14;1-12(2)16(18-3)15-11-7-10-14(17-15)13-8-5-4-6-9-13/h7-14,20H,3-6,15-16H2,1-2H3;5-12,17H,3-4,13H2,1-2H3;4-12,16H,1-3H3
InChIKeyHZAKNQGKECHJEN-UHFFFAOYSA-N
XLogP14.52
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.14
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine?
The IUPAC name of 2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine (CID 158629646) is 2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine.
What is the SMILES notation for 2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine?
The canonical SMILES for 2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine is CCCCC(OC)c1cccc(-c2ccccc2)n1.CCCCOC(CCCC)c1cccc(-c2ccccc2)n1.COC(c1cccc(-c2ccccc2)n1)C(C)C.
What is the InChIKey of 2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine?
The InChIKey is HZAKNQGKECHJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO.C17H21NO.C16H19NO/c1-3-5-15-20(22-16-6-4-2)19-14-10-13-18(21-19)17-11-8-7-9-12-17;1-3-4-13-17(19-2)16-12-8-11-15(18-16)14-9-6-5-7-10-14;1-12(2)16(18-3)15-11-7-10-14(17-15)13-8-5-4-6-9-13/h7-14,20H,3-6,15-16H2,1-2H3;5-12,17H,3-4,13H2,1-2H3;4-12,16H,1-3H3.
What are the key properties of 2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine?
2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine has a molecular weight of 794.14 g/mol, XLogP of 14.52, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butoxypentyl)-6-phenylpyridine;2-(1-methoxy-2-methylpropyl)-6-phenylpyridine;2-(1-methoxypentyl)-6-phenylpyridine is sourced from PubChem (CID 158629646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).