6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate

C29H43NO3 — CID 23180651

IUPAC6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OCCCCCC(C)CC)cn2)cc1
InChIInChI=1S/C29H43NO3/c1-4-6-7-8-9-12-21-32-27-18-15-25(16-19-27)28-20-17-26(23-30-28)29(31)33-22-13-10-11-14-24(3)5-2/h15-20,23-24H,4-14,21-22H2,1-3H3
InChIKeySRBXBFROXTWXLG-UHFFFAOYSA-N
MW453.67 g/mol
LogP8.25
Rot. Bonds17

About 6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate

6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate (PubChem CID 23180651) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is 6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate
PubChem CID23180651
Molecular FormulaC29H43NO3
Molecular Weight453.67 g/mol
Exact Mass453.32
IUPAC Name6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OCCCCCC(C)CC)cn2)cc1
InChIInChI=1S/C29H43NO3/c1-4-6-7-8-9-12-21-32-27-18-15-25(16-19-27)28-20-17-26(23-30-28)29(31)33-22-13-10-11-14-24(3)5-2/h15-20,23-24H,4-14,21-22H2,1-3H3
InChIKeySRBXBFROXTWXLG-UHFFFAOYSA-N
XLogP8.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 58.25
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

3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 23180688
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-nonoxyphenyl)-3-pyridinyl]benzoate
CID 139802755
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[5-(4-hexadecoxyphenyl)-2-pyridinyl]benzoate
CID 139802676
2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 20667892
2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
CID 14401540
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate
CID 23181048
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine
CID 67815414
2-[4-(2-methylbutoxy)phenyl]-5-octoxypyridine
CID 23181046

Frequently Asked Questions

What is the IUPAC name of 6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate?
The IUPAC name of 6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate (CID 23180651) is 6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate.
What is the SMILES notation for 6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate?
The canonical SMILES for 6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate is CCCCCCCCOc1ccc(-c2ccc(C(=O)OCCCCCC(C)CC)cn2)cc1.
What is the InChIKey of 6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate?
The InChIKey is SRBXBFROXTWXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO3/c1-4-6-7-8-9-12-21-32-27-18-15-25(16-19-27)28-20-17-26(23-30-28)29(31)33-22-13-10-11-14-24(3)5-2/h15-20,23-24H,4-14,21-22H2,1-3H3.
What are the key properties of 6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate?
6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate has a molecular weight of 453.67 g/mol, XLogP of 8.25, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 23180651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).