methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate

C17H14F2N2O3 — CID 176600419

IUPACmethyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate
SMILES[C-]#[N+]Cc1ccc(C(=O)OC)c(-c2cc(C(F)F)ncc2OC)c1
InChIInChI=1S/C17H14F2N2O3/c1-20-8-10-4-5-11(17(22)24-3)12(6-10)13-7-14(16(18)19)21-9-15(13)23-2/h4-7,9,16H,8H2,2-3H3
InChIKeyAOIHAHHKSMZNSG-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate

methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate (PubChem CID 176600419) has the molecular formula C17H14F2N2O3 and a molecular weight of 332.31 g/mol. Its IUPAC name is methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate
PubChem CID176600419
Molecular FormulaC17H14F2N2O3
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Namemethyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate
SMILES[C-]#[N+]Cc1ccc(C(=O)OC)c(-c2cc(C(F)F)ncc2OC)c1
InChIInChI=1S/C17H14F2N2O3/c1-20-8-10-4-5-11(17(22)24-3)12(6-10)13-7-14(16(18)19)21-9-15(13)23-2/h4-7,9,16H,8H2,2-3H3
InChIKeyAOIHAHHKSMZNSG-UHFFFAOYSA-N
XLogP3.90
TPSA52.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(isocyanomethyl)pyridine-3-carboxylic acid
CID 176600314
N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzamide
CID 176600393
methyl 4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-fluoro-2-oxo-1-pyridinyl)pyridine-3-carboxylate
CID 171490626
ethyl 6-(difluoromethyl)-4-methoxypyridine-3-carboxylate
CID 134682660
4-(cyanomethyl)-N-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]benzamide
CID 175679745
2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid
CID 175599882
N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-isocyanobenzamide
CID 176600294
methyl 6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134673227
tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate
CID 177238212
4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-N-[5-[(2-hydroxy-2-methylpropyl)amino]-[1,3]selenazolo[5,4-d]pyrimidin-2-yl]-6-methylpyridine-3-carboxamide
CID 177342540
2-chloro-4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-5-(methoxymethyl)pyridine
CID 177235481
2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid
CID 177237992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate?
The IUPAC name of methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate (CID 176600419) is methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate.
What is the SMILES notation for methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate?
The canonical SMILES for methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate is [C-]#[N+]Cc1ccc(C(=O)OC)c(-c2cc(C(F)F)ncc2OC)c1.
What is the InChIKey of methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate?
The InChIKey is AOIHAHHKSMZNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O3/c1-20-8-10-4-5-11(17(22)24-3)12(6-10)13-7-14(16(18)19)21-9-15(13)23-2/h4-7,9,16H,8H2,2-3H3.
What are the key properties of methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate?
methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate has a molecular weight of 332.31 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-4-(isocyanomethyl)benzoate is sourced from PubChem (CID 176600419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).