[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate

C36H49NO3 — CID 139624169

IUPAC[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCC)cc3)cc2)nc1
InChIInChI=1S/C36H49NO3/c1-3-5-7-9-11-12-14-16-28-39-34-26-27-35(37-29-34)31-22-24-33(25-23-31)40-36(38)32-20-18-30(19-21-32)17-15-13-10-8-6-4-2/h18-27,29H,3-17,28H2,1-2H3
InChIKeyXDRNJPMWFUTRJX-UHFFFAOYSA-N
MW543.79 g/mol
LogP10.39
Rot. Bonds20

About [4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate

[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate (PubChem CID 139624169) has the molecular formula C36H49NO3 and a molecular weight of 543.79 g/mol. Its IUPAC name is [4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate.

Molecular Properties

Compound Name[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
PubChem CID139624169
Molecular FormulaC36H49NO3
Molecular Weight543.79 g/mol
Exact Mass543.37
IUPAC Name[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCC)cc3)cc2)nc1
InChIInChI=1S/C36H49NO3/c1-3-5-7-9-11-12-14-16-28-39-34-26-27-35(37-29-34)31-22-24-33(25-23-31)40-36(38)32-20-18-30(19-21-32)17-15-13-10-8-6-4-2/h18-27,29H,3-17,28H2,1-2H3
InChIKeyXDRNJPMWFUTRJX-UHFFFAOYSA-N
XLogP10.39
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 510.39
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'}

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Related Compounds

[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
[4-[5-(hexoxymethyl)-2-pyridinyl]phenyl] 4-octylbenzoate
CID 139624183
[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
CID 139624062
[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate
CID 139624205
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041

Frequently Asked Questions

What is the IUPAC name of [4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate?
The IUPAC name of [4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate (CID 139624169) is [4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate.
What is the SMILES notation for [4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate?
The canonical SMILES for [4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate is CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCC)cc3)cc2)nc1.
What is the InChIKey of [4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate?
The InChIKey is XDRNJPMWFUTRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49NO3/c1-3-5-7-9-11-12-14-16-28-39-34-26-27-35(37-29-34)31-22-24-33(25-23-31)40-36(38)32-20-18-30(19-21-32)17-15-13-10-8-6-4-2/h18-27,29H,3-17,28H2,1-2H3.
What are the key properties of [4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate?
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate has a molecular weight of 543.79 g/mol, XLogP of 10.39, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate is sourced from PubChem (CID 139624169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).