3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine

C27H40ClNO2 — CID 19050000

IUPAC3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1ccc(-c2ncc(OCCCCCCCC)cc2Cl)cc1
InChIInChI=1S/C27H40ClNO2/c1-3-5-7-9-11-13-19-30-24-17-15-23(16-18-24)27-26(28)21-25(22-29-27)31-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyBIKVDLQXPYRUIY-UHFFFAOYSA-N
MW446.08 g/mol
LogP8.88
Rot. Bonds17

About 3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine

3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine (PubChem CID 19050000) has the molecular formula C27H40ClNO2 and a molecular weight of 446.08 g/mol. Its IUPAC name is 3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine.

Molecular Properties

Compound Name3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine
PubChem CID19050000
Molecular FormulaC27H40ClNO2
Molecular Weight446.08 g/mol
Exact Mass445.27
IUPAC Name3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1ccc(-c2ncc(OCCCCCCCC)cc2Cl)cc1
InChIInChI=1S/C27H40ClNO2/c1-3-5-7-9-11-13-19-30-24-17-15-23(16-18-24)27-26(28)21-25(22-29-27)31-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3
InChIKeyBIKVDLQXPYRUIY-UHFFFAOYSA-N
XLogP8.88
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.08
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[4-(3-chloro-5-octoxy-2-pyridinyl)phenoxy]-diphenylsilane
CID 19050001
[5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate
CID 54452770
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162196378
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine
CID 19387529
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine?
The IUPAC name of 3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine (CID 19050000) is 3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine.
What is the SMILES notation for 3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine?
The canonical SMILES for 3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine is CCCCCCCCOc1ccc(-c2ncc(OCCCCCCCC)cc2Cl)cc1.
What is the InChIKey of 3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine?
The InChIKey is BIKVDLQXPYRUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClNO2/c1-3-5-7-9-11-13-19-30-24-17-15-23(16-18-24)27-26(28)21-25(22-29-27)31-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3.
What are the key properties of 3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine?
3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine has a molecular weight of 446.08 g/mol, XLogP of 8.88, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-octoxy-2-(4-octoxyphenyl)pyridine is sourced from PubChem (CID 19050000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).