[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate

C21H27NO2 — CID 70428715

IUPAC[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
SMILESCCCCCc1ccc(-c2ccc(OC(=O)CCCC)cc2)nc1
InChIInChI=1S/C21H27NO2/c1-3-5-7-8-17-10-15-20(22-16-17)18-11-13-19(14-12-18)24-21(23)9-6-4-2/h10-16H,3-9H2,1-2H3
InChIKeyMTLZRJOIZUJGJZ-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.58
Rot. Bonds9

About [4-(5-pentyl-2-pyridinyl)phenyl] pentanoate

[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate (PubChem CID 70428715) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is [4-(5-pentyl-2-pyridinyl)phenyl] pentanoate.

Molecular Properties

Compound Name[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
PubChem CID70428715
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
SMILESCCCCCc1ccc(-c2ccc(OC(=O)CCCC)cc2)nc1
InChIInChI=1S/C21H27NO2/c1-3-5-7-8-17-10-15-20(22-16-17)18-11-13-19(14-12-18)24-21(23)9-6-4-2/h10-16H,3-9H2,1-2H3
InChIKeyMTLZRJOIZUJGJZ-UHFFFAOYSA-N
XLogP5.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(5-pentyl-2-pyridinyl)phenyl] pentanoate 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-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate
CID 139786540
4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate
CID 19822985
[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate
CID 139786550
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
[4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate
CID 88640010
[4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate
CID 67813534
(4-hexadecylphenyl) dodecanoate
CID 70230954
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858

Frequently Asked Questions

What is the IUPAC name of [4-(5-pentyl-2-pyridinyl)phenyl] pentanoate?
The IUPAC name of [4-(5-pentyl-2-pyridinyl)phenyl] pentanoate (CID 70428715) is [4-(5-pentyl-2-pyridinyl)phenyl] pentanoate.
What is the SMILES notation for [4-(5-pentyl-2-pyridinyl)phenyl] pentanoate?
The canonical SMILES for [4-(5-pentyl-2-pyridinyl)phenyl] pentanoate is CCCCCc1ccc(-c2ccc(OC(=O)CCCC)cc2)nc1.
What is the InChIKey of [4-(5-pentyl-2-pyridinyl)phenyl] pentanoate?
The InChIKey is MTLZRJOIZUJGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-5-7-8-17-10-15-20(22-16-17)18-11-13-19(14-12-18)24-21(23)9-6-4-2/h10-16H,3-9H2,1-2H3.
What are the key properties of [4-(5-pentyl-2-pyridinyl)phenyl] pentanoate?
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate has a molecular weight of 325.45 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-pentyl-2-pyridinyl)phenyl] pentanoate is sourced from PubChem (CID 70428715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).