2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate

C25H35NO2 — CID 14070042

IUPAC2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCC(C)CC)cc2)nc1
InChIInChI=1S/C25H35NO2/c1-4-6-7-8-9-10-11-21-12-17-24(26-18-21)22-13-15-23(16-14-22)25(27)28-19-20(3)5-2/h12-18,20H,4-11,19H2,1-3H3
InChIKeyJBZVEOPLKWWSGB-UHFFFAOYSA-N
MW381.56 g/mol
LogP6.85
Rot. Bonds12

About 2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate

2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate (PubChem CID 14070042) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is 2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
PubChem CID14070042
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCC(C)CC)cc2)nc1
InChIInChI=1S/C25H35NO2/c1-4-6-7-8-9-10-11-21-12-17-24(26-18-21)22-13-15-23(16-14-22)25(27)28-19-20(3)5-2/h12-18,20H,4-11,19H2,1-3H3
InChIKeyJBZVEOPLKWWSGB-UHFFFAOYSA-N
XLogP6.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.85
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

2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 57133961
2-methylbutyl 4-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate;2-methylbutyl 4-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 88660622
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate
CID 54506988
3-(trifluoromethyl)nonyl 4-(5-decyl-2-pyridinyl)benzoate
CID 139786514
3-(trifluoromethyl)nonyl 4-(5-heptyl-2-pyridinyl)benzoate;3-(trifluoromethyl)nonyl 4-(5-hexyl-2-pyridinyl)benzoate
CID 161170557
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
3-(trifluoromethyl)nonyl 4-(5-butyl-2-pyridinyl)benzoate
CID 139786470
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate?
The IUPAC name of 2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate (CID 14070042) is 2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate.
What is the SMILES notation for 2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate?
The canonical SMILES for 2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)OCC(C)CC)cc2)nc1.
What is the InChIKey of 2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate?
The InChIKey is JBZVEOPLKWWSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO2/c1-4-6-7-8-9-10-11-21-12-17-24(26-18-21)22-13-15-23(16-14-22)25(27)28-19-20(3)5-2/h12-18,20H,4-11,19H2,1-3H3.
What are the key properties of 2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate?
2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate has a molecular weight of 381.56 g/mol, XLogP of 6.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate is sourced from PubChem (CID 14070042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).