[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate

C30H45NO2 — CID 18954347

IUPAC[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(CCCCCCC)cn2)cc1
InChIInChI=1S/C30H45NO2/c1-3-5-7-9-10-11-12-14-16-18-30(32)33-28-22-20-27(21-23-28)29-24-19-26(25-31-29)17-15-13-8-6-4-2/h19-25H,3-18H2,1-2H3
InChIKeyIJWHERRHUQBSSE-UHFFFAOYSA-N
MW451.70 g/mol
LogP9.09
Rot. Bonds18

About [4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate

[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate (PubChem CID 18954347) has the molecular formula C30H45NO2 and a molecular weight of 451.70 g/mol. Its IUPAC name is [4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate.

Molecular Properties

Compound Name[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
PubChem CID18954347
Molecular FormulaC30H45NO2
Molecular Weight451.70 g/mol
Exact Mass451.35
IUPAC Name[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(CCCCCCC)cn2)cc1
InChIInChI=1S/C30H45NO2/c1-3-5-7-9-10-11-12-14-16-18-30(32)33-28-22-20-27(21-23-28)29-24-19-26(25-31-29)17-15-13-8-6-4-2/h19-25H,3-18H2,1-2H3
InChIKeyIJWHERRHUQBSSE-UHFFFAOYSA-N
XLogP9.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate
CID 139786540
[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate
CID 139786550
(4-hexadecylphenyl) dodecanoate
CID 70230954
[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate
CID 23354791
[4-[5-(heptoxymethyl)-2-pyridinyl]phenyl] 6-methyloctanoate
CID 67813534
4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate
CID 19822985
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[4-(5-methylpyrazin-2-yl)phenyl] decanoate
CID 139631159
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815

Frequently Asked Questions

What is the IUPAC name of [4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate?
The IUPAC name of [4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate (CID 18954347) is [4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate.
What is the SMILES notation for [4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate?
The canonical SMILES for [4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(-c2ccc(CCCCCCC)cn2)cc1.
What is the InChIKey of [4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate?
The InChIKey is IJWHERRHUQBSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO2/c1-3-5-7-9-10-11-12-14-16-18-30(32)33-28-22-20-27(21-23-28)29-24-19-26(25-31-29)17-15-13-8-6-4-2/h19-25H,3-18H2,1-2H3.
What are the key properties of [4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate?
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate has a molecular weight of 451.70 g/mol, XLogP of 9.09, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate is sourced from PubChem (CID 18954347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).