[3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate

C18H19NO3 — CID 91215749

IUPAC[3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate
SMILESCCC(Cc1cccnc1)C(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C18H19NO3/c1-3-15(10-14-6-5-9-19-12-14)18(21)16-7-4-8-17(11-16)22-13(2)20/h4-9,11-12,15H,3,10H2,1-2H3
InChIKeyVZDKCEPDGVQJQM-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.46
Rot. Bonds6

About [3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate

[3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate (PubChem CID 91215749) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is [3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate
PubChem CID91215749
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name[3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate
SMILESCCC(Cc1cccnc1)C(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C18H19NO3/c1-3-15(10-14-6-5-9-19-12-14)18(21)16-7-4-8-17(11-16)22-13(2)20/h4-9,11-12,15H,3,10H2,1-2H3
InChIKeyVZDKCEPDGVQJQM-UHFFFAOYSA-N
XLogP3.46
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(2-ethylbutanoyl)phenyl] acetate
CID 146010613
1-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
CID 24704115
2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418956
3-(aminomethyl)-4-pyridin-3-ylbutan-2-one
CID 86775823
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
3-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 4552071
2-methyl-1-phenyl-3-pyridin-3-ylpropan-1-one
CID 104845055
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108928061
2-[(2-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418162
iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
CID 159970189
(3-propylphenyl) acetate
CID 44589271

Frequently Asked Questions

What is the IUPAC name of [3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate?
The IUPAC name of [3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate (CID 91215749) is [3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate.
What is the SMILES notation for [3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate?
The canonical SMILES for [3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate is CCC(Cc1cccnc1)C(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate?
The InChIKey is VZDKCEPDGVQJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-15(10-14-6-5-9-19-12-14)18(21)16-7-4-8-17(11-16)22-13(2)20/h4-9,11-12,15H,3,10H2,1-2H3.
What are the key properties of [3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate?
[3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate has a molecular weight of 297.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(pyridin-3-ylmethyl)butanoyl]phenyl] acetate is sourced from PubChem (CID 91215749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).