5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine

C32H49NO3 — CID 19821255

IUPAC5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine
SMILESCCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCC(C)CC)cc3)nc2)OC1
InChIInChI=1S/C32H49NO3/c1-4-6-7-8-9-10-11-12-15-27-24-35-32(36-25-27)29-18-21-31(33-23-29)28-16-19-30(20-17-28)34-22-13-14-26(3)5-2/h16-21,23,26-27,32H,4-15,22,24-25H2,1-3H3
InChIKeyFLIIJXQWCDAQMV-UHFFFAOYSA-N
MW495.75 g/mol
LogP9.15
Rot. Bonds17

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

5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine (PubChem CID 19821255) has the molecular formula C32H49NO3 and a molecular weight of 495.75 g/mol. Its IUPAC name is 5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine.

Molecular Properties

Compound Name5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine
PubChem CID19821255
Molecular FormulaC32H49NO3
Molecular Weight495.75 g/mol
Exact Mass495.37
IUPAC Name5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine
SMILESCCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCC(C)CC)cc3)nc2)OC1
InChIInChI=1S/C32H49NO3/c1-4-6-7-8-9-10-11-12-15-27-24-35-32(36-25-27)29-18-21-31(33-23-29)28-16-19-30(20-17-28)34-22-13-14-26(3)5-2/h16-21,23,26-27,32H,4-15,22,24-25H2,1-3H3
InChIKeyFLIIJXQWCDAQMV-UHFFFAOYSA-N
XLogP9.15
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.75
LogP ≤ 59.15
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

2-(4-decoxyphenyl)-5-(5-nonyl-1,3-dioxan-2-yl)pyridine
CID 19821295
2-[4-[4-[(4S)-4-methylhexoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67780173
2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 22842982
2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine
CID 19821380
5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
CID 19834752
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
CID 57136920
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
CID 19834757
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane
CID 139719136
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane
CID 19834737
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949

Frequently Asked Questions

What is the IUPAC name of 5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine?
The IUPAC name of 5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine (CID 19821255) is 5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine.
What is the SMILES notation for 5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine?
The canonical SMILES for 5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine is CCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCC(C)CC)cc3)nc2)OC1.
What is the InChIKey of 5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine?
The InChIKey is FLIIJXQWCDAQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO3/c1-4-6-7-8-9-10-11-12-15-27-24-35-32(36-25-27)29-18-21-31(33-23-29)28-16-19-30(20-17-28)34-22-13-14-26(3)5-2/h16-21,23,26-27,32H,4-15,22,24-25H2,1-3H3.
What are the key properties of 5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine?
5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine has a molecular weight of 495.75 g/mol, XLogP of 9.15, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine is sourced from PubChem (CID 19821255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).