[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate

C29H43NO3 — CID 23181048

IUPAC[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(OC(=O)CCCCC(C)CC)cc2)nc1
InChIInChI=1S/C29H43NO3/c1-4-6-7-8-9-10-13-22-32-27-20-21-28(30-23-27)25-16-18-26(19-17-25)33-29(31)15-12-11-14-24(3)5-2/h16-21,23-24H,4-15,22H2,1-3H3
InChIKeyHPNBWXRGGUYEPW-UHFFFAOYSA-N
MW453.67 g/mol
LogP8.39
Rot. Bonds17

About [4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate

[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate (PubChem CID 23181048) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is [4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate.

Molecular Properties

Compound Name[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate
PubChem CID23181048
Molecular FormulaC29H43NO3
Molecular Weight453.67 g/mol
Exact Mass453.32
IUPAC Name[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(OC(=O)CCCCC(C)CC)cc2)nc1
InChIInChI=1S/C29H43NO3/c1-4-6-7-8-9-10-13-22-32-27-20-21-28(30-23-27)25-16-18-26(19-17-25)33-29(31)15-12-11-14-24(3)5-2/h16-21,23-24H,4-15,22H2,1-3H3
InChIKeyHPNBWXRGGUYEPW-UHFFFAOYSA-N
XLogP8.39
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 ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate
CID 67813534
[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
CID 23180545
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
2-[4-(2-methylbutoxy)phenyl]-5-octoxypyridine
CID 23181046
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
CID 18611624
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915

Frequently Asked Questions

What is the IUPAC name of [4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate?
The IUPAC name of [4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate (CID 23181048) is [4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate.
What is the SMILES notation for [4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate?
The canonical SMILES for [4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate is CCCCCCCCCOc1ccc(-c2ccc(OC(=O)CCCCC(C)CC)cc2)nc1.
What is the InChIKey of [4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate?
The InChIKey is HPNBWXRGGUYEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO3/c1-4-6-7-8-9-10-13-22-32-27-20-21-28(30-23-27)25-16-18-26(19-17-25)33-29(31)15-12-11-14-24(3)5-2/h16-21,23-24H,4-15,22H2,1-3H3.
What are the key properties of [4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate?
[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate has a molecular weight of 453.67 g/mol, XLogP of 8.39, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate is sourced from PubChem (CID 23181048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).