[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate

C33H43NO3 — CID 139624205

IUPAC[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate
SMILESCCCCCCCCCCOCc1ccc(-c2ccc(OC(=O)c3ccc(CCCC)cc3)cc2)nc1
InChIInChI=1S/C33H43NO3/c1-3-5-7-8-9-10-11-12-24-36-26-28-16-23-32(34-25-28)29-19-21-31(22-20-29)37-33(35)30-17-14-27(15-18-30)13-6-4-2/h14-23,25H,3-13,24,26H2,1-2H3
InChIKeyZFKAVTDWTMADOQ-UHFFFAOYSA-N
MW501.71 g/mol
LogP8.97
Rot. Bonds17

About [4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate

[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate (PubChem CID 139624205) has the molecular formula C33H43NO3 and a molecular weight of 501.71 g/mol. Its IUPAC name is [4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate.

Molecular Properties

Compound Name[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate
PubChem CID139624205
Molecular FormulaC33H43NO3
Molecular Weight501.71 g/mol
Exact Mass501.32
IUPAC Name[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate
SMILESCCCCCCCCCCOCc1ccc(-c2ccc(OC(=O)c3ccc(CCCC)cc3)cc2)nc1
InChIInChI=1S/C33H43NO3/c1-3-5-7-8-9-10-11-12-24-36-26-28-16-23-32(34-25-28)29-19-21-31(22-20-29)37-33(35)30-17-14-27(15-18-30)13-6-4-2/h14-23,25H,3-13,24,26H2,1-2H3
InChIKeyZFKAVTDWTMADOQ-UHFFFAOYSA-N
XLogP8.97
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 58.97
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-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
CID 139624062
[4-[5-(hexoxymethyl)-2-pyridinyl]phenyl] 4-octylbenzoate
CID 139624183
[4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate
CID 139624226
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232

Frequently Asked Questions

What is the IUPAC name of [4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate?
The IUPAC name of [4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate (CID 139624205) is [4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate.
What is the SMILES notation for [4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate?
The canonical SMILES for [4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate is CCCCCCCCCCOCc1ccc(-c2ccc(OC(=O)c3ccc(CCCC)cc3)cc2)nc1.
What is the InChIKey of [4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate?
The InChIKey is ZFKAVTDWTMADOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO3/c1-3-5-7-8-9-10-11-12-24-36-26-28-16-23-32(34-25-28)29-19-21-31(22-20-29)37-33(35)30-17-14-27(15-18-30)13-6-4-2/h14-23,25H,3-13,24,26H2,1-2H3.
What are the key properties of [4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate?
[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate has a molecular weight of 501.71 g/mol, XLogP of 8.97, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate is sourced from PubChem (CID 139624205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).