[2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate

C21H27NO2 — CID 175512559

IUPAC[2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)Oc1ccccc1Cc1ncccc1C
InChIInChI=1S/C21H27NO2/c1-4-9-17(10-5-2)21(23)24-20-13-7-6-12-18(20)15-19-16(3)11-8-14-22-19/h6-8,11-14,17H,4-5,9-10,15H2,1-3H3
InChIKeyBQHRSWUPKXCWBO-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.10
Rot. Bonds8

About [2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate

[2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate (PubChem CID 175512559) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is [2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate.

Molecular Properties

Compound Name[2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate
PubChem CID175512559
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name[2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate
SMILESCCCC(CCC)C(=O)Oc1ccccc1Cc1ncccc1C
InChIInChI=1S/C21H27NO2/c1-4-9-17(10-5-2)21(23)24-20-13-7-6-12-18(20)15-19-16(3)11-8-14-22-19/h6-8,11-14,17H,4-5,9-10,15H2,1-3H3
InChIKeyBQHRSWUPKXCWBO-UHFFFAOYSA-N
XLogP5.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-propylheptanoyloxy)phenyl] 2-propylheptanoate
CID 90025511
quinolin-8-yl 2-ethylhexanoate
CID 163430049
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
(2-methylphenyl) 2-methylpentanoate
CID 68905872
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
methyl 2-(3-methyl-2-pyridinyl)acetate
CID 59570556
3-(aminomethyl)-1-(2-methylphenyl)hexan-2-one
CID 116574564
[2-(2-propylpentanoyloxy)phenyl] octanoate
CID 90024642
(2-heptanoyloxyphenyl) 2-propylpentanoate
CID 90023976
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
[3-(dimethylcarbamoyloxy)-2-pyridinyl]methyl-dimethyl-(2-propylpentanoyloxymethyl)azanium chloride
CID 17065341
[2-[(3-methyl-2-pyridinyl)methoxy]phenyl]methanol
CID 112650634

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate?
The IUPAC name of [2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate (CID 175512559) is [2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate.
What is the SMILES notation for [2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate?
The canonical SMILES for [2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate is CCCC(CCC)C(=O)Oc1ccccc1Cc1ncccc1C.
What is the InChIKey of [2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate?
The InChIKey is BQHRSWUPKXCWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-9-17(10-5-2)21(23)24-20-13-7-6-12-18(20)15-19-16(3)11-8-14-22-19/h6-8,11-14,17H,4-5,9-10,15H2,1-3H3.
What are the key properties of [2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate?
[2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate has a molecular weight of 325.45 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-2-pyridinyl)methyl]phenyl] 2-propylpentanoate is sourced from PubChem (CID 175512559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).