3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate

C24H31NO3 — CID 54506988

IUPAC3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OC(C)C(=O)CCC)cc2)nc1
InChIInChI=1S/C24H31NO3/c1-4-6-7-8-10-19-11-16-22(25-17-19)20-12-14-21(15-13-20)24(27)28-18(3)23(26)9-5-2/h11-18H,4-10H2,1-3H3
InChIKeyYGKMZMYOIUMMCK-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.79
Rot. Bonds11

About 3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate

3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate (PubChem CID 54506988) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate
PubChem CID54506988
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OC(C)C(=O)CCC)cc2)nc1
InChIInChI=1S/C24H31NO3/c1-4-6-7-8-10-19-11-16-22(25-17-19)20-12-14-21(15-13-20)24(27)28-18(3)23(26)9-5-2/h11-18H,4-10H2,1-3H3
InChIKeyYGKMZMYOIUMMCK-UHFFFAOYSA-N
XLogP5.79
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.79
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

2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
CID 14070042
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
2-(4-dodecylphenyl)-5-ethylpyridine
CID 3092180
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347

Frequently Asked Questions

What is the IUPAC name of 3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate?
The IUPAC name of 3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate (CID 54506988) is 3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate.
What is the SMILES notation for 3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate?
The canonical SMILES for 3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate is CCCCCCc1ccc(-c2ccc(C(=O)OC(C)C(=O)CCC)cc2)nc1.
What is the InChIKey of 3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate?
The InChIKey is YGKMZMYOIUMMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-4-6-7-8-10-19-11-16-22(25-17-19)20-12-14-21(15-13-20)24(27)28-18(3)23(26)9-5-2/h11-18H,4-10H2,1-3H3.
What are the key properties of 3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate?
3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate has a molecular weight of 381.52 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate is sourced from PubChem (CID 54506988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).