3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate

C17H17F2NO3 — CID 78840516

IUPAC3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate
SMILESCc1cccc(CCCOC(=O)c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C17H17F2NO3/c1-12-4-2-5-14(20-12)6-3-11-22-16(21)13-7-9-15(10-8-13)23-17(18)19/h2,4-5,7-10,17H,3,6,11H2,1H3
InChIKeyARKCAWQYVUDMTD-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.78
Rot. Bonds7

About 3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate

3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate (PubChem CID 78840516) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate
PubChem CID78840516
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC Name3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate
SMILESCc1cccc(CCCOC(=O)c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C17H17F2NO3/c1-12-4-2-5-14(20-12)6-3-11-22-16(21)13-7-9-15(10-8-13)23-17(18)19/h2,4-5,7-10,17H,3,6,11H2,1H3
InChIKeyARKCAWQYVUDMTD-UHFFFAOYSA-N
XLogP3.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-oxopentyl 4-(difluoromethoxy)benzoate
CID 78845641
3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate
CID 60564285
1-[4-(difluoromethoxy)phenyl]-2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]ethanone
CID 58505734
ethyl 4-[(6-methyl-2-pyridinyl)methoxy]benzoate
CID 79267932
butyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 7926949
3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate
CID 78769298
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
CID 71416852
2-methyl-6-(3-propoxypropyl)pyridine
CID 23516888
3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 78769255
[2-(methylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569623
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate?
The IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate (CID 78840516) is 3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate is Cc1cccc(CCCOC(=O)c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate?
The InChIKey is ARKCAWQYVUDMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3/c1-12-4-2-5-14(20-12)6-3-11-22-16(21)13-7-9-15(10-8-13)23-17(18)19/h2,4-5,7-10,17H,3,6,11H2,1H3.
What are the key properties of 3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate?
3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate has a molecular weight of 321.32 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 78840516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).