[4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate

C28H41NO3 — CID 67813534

IUPAC[4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate
SMILESCCCCCCCOCc1ccc(-c2ccc(OC(=O)CCCCC(C)CC)cc2)nc1
InChIInChI=1S/C28H41NO3/c1-4-6-7-8-11-20-31-22-24-14-19-27(29-21-24)25-15-17-26(18-16-25)32-28(30)13-10-9-12-23(3)5-2/h14-19,21,23H,4-13,20,22H2,1-3H3
InChIKeyYFCADANACBYTOB-UHFFFAOYSA-N
MW439.64 g/mol
LogP7.75
Rot. Bonds16

About [4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate

[4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate (PubChem CID 67813534) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is [4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate.

Molecular Properties

Compound Name[4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate
PubChem CID67813534
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC Name[4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate
SMILESCCCCCCCOCc1ccc(-c2ccc(OC(=O)CCCCC(C)CC)cc2)nc1
InChIInChI=1S/C28H41NO3/c1-4-6-7-8-11-20-31-22-24-14-19-27(29-21-24)25-15-17-26(18-16-25)32-28(30)13-10-9-12-23(3)5-2/h14-19,21,23H,4-13,20,22H2,1-3H3
InChIKeyYFCADANACBYTOB-UHFFFAOYSA-N
XLogP7.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 57.75
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-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate
CID 23181048
5-(hexoxymethyl)-2-[4-(6-methyloctoxy)phenyl]pyridine
CID 67815414
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate
CID 139624205
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
CID 139624062
[4-[5-(hexoxymethyl)-2-pyridinyl]phenyl] 4-octylbenzoate
CID 139624183
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
2-[4-(5-methylheptoxy)phenyl]-5-octylpyridine
CID 14401540
[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
CID 23180545

Frequently Asked Questions

What is the IUPAC name of [4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate?
The IUPAC name of [4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate (CID 67813534) is [4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate.
What is the SMILES notation for [4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate?
The canonical SMILES for [4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate is CCCCCCCOCc1ccc(-c2ccc(OC(=O)CCCCC(C)CC)cc2)nc1.
What is the InChIKey of [4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate?
The InChIKey is YFCADANACBYTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO3/c1-4-6-7-8-11-20-31-22-24-14-19-27(29-21-24)25-15-17-26(18-16-25)32-28(30)13-10-9-12-23(3)5-2/h14-19,21,23H,4-13,20,22H2,1-3H3.
What are the key properties of [4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate?
[4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate has a molecular weight of 439.64 g/mol, XLogP of 7.75, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate is sourced from PubChem (CID 67813534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).