[2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate

C19H21NO3 — CID 170564670

IUPAC[2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccccc1C(=O)c1ncccc1C
InChIInChI=1S/C19H21NO3/c1-3-4-5-12-17(21)23-16-11-7-6-10-15(16)19(22)18-14(2)9-8-13-20-18/h6-11,13H,3-5,12H2,1-2H3
InChIKeyBRWTWNBBXZEBTF-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.11
Rot. Bonds7

About [2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate

[2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate (PubChem CID 170564670) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate.

Molecular Properties

Compound Name[2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate
PubChem CID170564670
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccccc1C(=O)c1ncccc1C
InChIInChI=1S/C19H21NO3/c1-3-4-5-12-17(21)23-16-11-7-6-10-15(16)19(22)18-14(2)9-8-13-20-18/h6-11,13H,3-5,12H2,1-2H3
InChIKeyBRWTWNBBXZEBTF-UHFFFAOYSA-N
XLogP4.11
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.11
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

[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045
[2-(dimethylamino)-3-pyridinyl] octanoate
CID 154635229
(2-hydroxy-3-methylphenyl) hexanoate
CID 101290723
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2-butylphenyl) heptanoate
CID 174752074

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate?
The IUPAC name of [2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate (CID 170564670) is [2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate.
What is the SMILES notation for [2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate?
The canonical SMILES for [2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate is CCCCCC(=O)Oc1ccccc1C(=O)c1ncccc1C.
What is the InChIKey of [2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate?
The InChIKey is BRWTWNBBXZEBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-4-5-12-17(21)23-16-11-7-6-10-15(16)19(22)18-14(2)9-8-13-20-18/h6-11,13H,3-5,12H2,1-2H3.
What are the key properties of [2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate?
[2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate has a molecular weight of 311.38 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpyridine-2-carbonyl)phenyl] hexanoate is sourced from PubChem (CID 170564670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).