octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate

C33H43NO2 — CID 54176433

IUPACoctan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C)CCCCCC)cc3)cn2)cc1
InChIInChI=1S/C33H43NO2/c1-4-6-8-10-12-14-27-15-17-29(18-16-27)32-24-23-31(25-34-32)28-19-21-30(22-20-28)33(35)36-26(3)13-11-9-7-5-2/h15-26H,4-14H2,1-3H3
InChIKeyOYSBZGHAEUJLNN-UHFFFAOYSA-N
MW485.71 g/mol
LogP9.44
Rot. Bonds15

About octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate

octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate (PubChem CID 54176433) has the molecular formula C33H43NO2 and a molecular weight of 485.71 g/mol. Its IUPAC name is octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Nameoctan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
PubChem CID54176433
Molecular FormulaC33H43NO2
Molecular Weight485.71 g/mol
Exact Mass485.33
IUPAC Nameoctan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C)CCCCCC)cc3)cn2)cc1
InChIInChI=1S/C33H43NO2/c1-4-6-8-10-12-14-27-15-17-29(18-16-27)32-24-23-31(25-34-32)28-19-21-30(22-20-28)33(35)36-26(3)13-11-9-7-5-2/h15-26H,4-14H2,1-3H3
InChIKeyOYSBZGHAEUJLNN-UHFFFAOYSA-N
XLogP9.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 59.44
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

[(2R)-heptan-2-yl] 6-(4-propylphenyl)pyridine-3-carboxylate
CID 139789920
[(2R)-octan-2-yl] 4-(5-pentylpyrazin-2-yl)benzoate
CID 18632551
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate
CID 22913550
2,5-bis(4-octylphenyl)pyridine
CID 139839621
[4-[6-(4-hexylphenyl)-3-pyridinyl]phenyl]-phenylmethanone
CID 59538564
3-oxohexan-2-yl 4-(5-hexyl-2-pyridinyl)benzoate
CID 54506988
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
CID 14070042
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-dodecylphenyl)-3-pyridinyl]benzoate
CID 139802770

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate?
The IUPAC name of octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate (CID 54176433) is octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate.
What is the SMILES notation for octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate?
The canonical SMILES for octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate is CCCCCCCc1ccc(-c2ccc(-c3ccc(C(=O)OC(C)CCCCCC)cc3)cn2)cc1.
What is the InChIKey of octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate?
The InChIKey is OYSBZGHAEUJLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO2/c1-4-6-8-10-12-14-27-15-17-29(18-16-27)32-24-23-31(25-34-32)28-19-21-30(22-20-28)33(35)36-26(3)13-11-9-7-5-2/h15-26H,4-14H2,1-3H3.
What are the key properties of octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate?
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate has a molecular weight of 485.71 g/mol, XLogP of 9.44, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate is sourced from PubChem (CID 54176433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).