5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine

C34H53NO3 — CID 19821352

IUPAC5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine
SMILESCCCCCCCCCCC1COC(CCc2ccc(-c3ccc(OCCCCCCC)cc3)nc2)OC1
InChIInChI=1S/C34H53NO3/c1-3-5-7-9-10-11-12-14-16-30-27-37-34(38-28-30)24-18-29-17-23-33(35-26-29)31-19-21-32(22-20-31)36-25-15-13-8-6-4-2/h17,19-23,26,30,34H,3-16,18,24-25,27-28H2,1-2H3
InChIKeyUMWOTPNQFOETOW-UHFFFAOYSA-N
MW523.80 g/mol
LogP9.55
Rot. Bonds20

About 5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine

5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine (PubChem CID 19821352) has the molecular formula C34H53NO3 and a molecular weight of 523.80 g/mol. Its IUPAC name is 5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine.

Molecular Properties

Compound Name5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine
PubChem CID19821352
Molecular FormulaC34H53NO3
Molecular Weight523.80 g/mol
Exact Mass523.40
IUPAC Name5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine
SMILESCCCCCCCCCCC1COC(CCc2ccc(-c3ccc(OCCCCCCC)cc3)nc2)OC1
InChIInChI=1S/C34H53NO3/c1-3-5-7-9-10-11-12-14-16-30-27-37-34(38-28-30)24-18-29-17-23-33(35-26-29)31-19-21-32(22-20-31)36-25-15-13-8-6-4-2/h17,19-23,26,30,34H,3-16,18,24-25,27-28H2,1-2H3
InChIKeyUMWOTPNQFOETOW-UHFFFAOYSA-N
XLogP9.55
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.80
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-hexylcyclohexyl)ethyl]-2-(4-pentoxyphenyl)pyridine
CID 18609207
2-[4-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-hexoxyphenyl)pyridine
CID 18609195
5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine
CID 19821332
2-[4-(7-cyclopentylheptoxy)phenyl]-5-nonylpyridine
CID 19083479
2-[4-(8-cyclopentyloctoxy)phenyl]-5-octylpyridine
CID 19083523
2-(4-decoxyphenyl)-5-(5-nonyl-1,3-dioxan-2-yl)pyridine
CID 19821295
2-[4-(7-cyclopentylheptoxy)phenyl]-5-heptylpyridine
CID 19083555
5-butyl-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]pyridine
CID 19738977
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-5-hexoxypyridine
CID 18609110
5-[2-(3-butylcyclohexyl)ethyl]-2-(4-pentoxyphenyl)pyridine
CID 57192767

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine?
The IUPAC name of 5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine (CID 19821352) is 5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine.
What is the SMILES notation for 5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine?
The canonical SMILES for 5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine is CCCCCCCCCCC1COC(CCc2ccc(-c3ccc(OCCCCCCC)cc3)nc2)OC1.
What is the InChIKey of 5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine?
The InChIKey is UMWOTPNQFOETOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53NO3/c1-3-5-7-9-10-11-12-14-16-30-27-37-34(38-28-30)24-18-29-17-23-33(35-26-29)31-19-21-32(22-20-31)36-25-15-13-8-6-4-2/h17,19-23,26,30,34H,3-16,18,24-25,27-28H2,1-2H3.
What are the key properties of 5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine?
5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine has a molecular weight of 523.80 g/mol, XLogP of 9.55, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine is sourced from PubChem (CID 19821352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).