2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine

C36H55NO3 — CID 19821380

IUPAC2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine
SMILESC=CCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCCCCCCC)cc3)nc2)OC1
InChIInChI=1S/C36H55NO3/c1-3-5-7-9-11-13-14-16-18-20-31-29-39-36(40-30-31)33-23-26-35(37-28-33)32-21-24-34(25-22-32)38-27-19-17-15-12-10-8-6-4-2/h3,21-26,28,31,36H,1,4-20,27,29-30H2,2H3
InChIKeyMVUKDIWVYWNUFY-UHFFFAOYSA-N
MW549.84 g/mol
LogP10.63
Rot. Bonds22

About 2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine

2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine (PubChem CID 19821380) has the molecular formula C36H55NO3 and a molecular weight of 549.84 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine.

Molecular Properties

Compound Name2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine
PubChem CID19821380
Molecular FormulaC36H55NO3
Molecular Weight549.84 g/mol
Exact Mass549.42
IUPAC Name2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine
SMILESC=CCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCCCCCCC)cc3)nc2)OC1
InChIInChI=1S/C36H55NO3/c1-3-5-7-9-11-13-14-16-18-20-31-29-39-36(40-30-31)33-23-26-35(37-28-33)32-21-24-34(25-22-32)38-27-19-17-15-12-10-8-6-4-2/h3,21-26,28,31,36H,1,4-20,27,29-30H2,2H3
InChIKeyMVUKDIWVYWNUFY-UHFFFAOYSA-N
XLogP10.63
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.84
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-decoxyphenyl)-5-(5-nonyl-1,3-dioxan-2-yl)pyridine
CID 19821295
5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 19821255
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
CID 19834757
5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane
CID 139719136
2-(4-fluorophenyl)-5-(5-pent-4-enyl-1,3-dioxan-2-yl)pyridine
CID 18648620
5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
CID 19834752
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane
CID 18645079
2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane
CID 19834759
5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane
CID 19834815
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane
CID 19834737
2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 22842982

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine?
The IUPAC name of 2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine (CID 19821380) is 2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine.
What is the SMILES notation for 2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine?
The canonical SMILES for 2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine is C=CCCCCCCCCCC1COC(c2ccc(-c3ccc(OCCCCCCCCCC)cc3)nc2)OC1.
What is the InChIKey of 2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine?
The InChIKey is MVUKDIWVYWNUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55NO3/c1-3-5-7-9-11-13-14-16-18-20-31-29-39-36(40-30-31)33-23-26-35(37-28-33)32-21-24-34(25-22-32)38-27-19-17-15-12-10-8-6-4-2/h3,21-26,28,31,36H,1,4-20,27,29-30H2,2H3.
What are the key properties of 2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine?
2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine has a molecular weight of 549.84 g/mol, XLogP of 10.63, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine is sourced from PubChem (CID 19821380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).