oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate

C17H21F2NO4 — CID 102558220

IUPACoxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1cc(C(=O)OCC2CCCCO2)c(F)cc1F
InChIInChI=1S/C17H21F2NO4/c1-10(2)16(21)20-15-7-12(13(18)8-14(15)19)17(22)24-9-11-5-3-4-6-23-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyWGROJDXUGCZXOD-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.29
Rot. Bonds5

About oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate

oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate (PubChem CID 102558220) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate
PubChem CID102558220
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Nameoxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate
SMILESCC(C)C(=O)Nc1cc(C(=O)OCC2CCCCO2)c(F)cc1F
InChIInChI=1S/C17H21F2NO4/c1-10(2)16(21)20-15-7-12(13(18)8-14(15)19)17(22)24-9-11-5-3-4-6-23-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyWGROJDXUGCZXOD-UHFFFAOYSA-N
XLogP3.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

oxolan-2-ylmethyl 5-amino-2,4-difluorobenzoate
CID 61279294
N-(5-amino-2-fluorophenyl)-2-(oxan-2-ylmethoxy)propanamide
CID 18070263
oxolan-2-ylmethyl 5-acetamido-2-fluorobenzoate
CID 60568275
oxolan-2-ylmethyl 3-acetamido-4-fluorobenzoate
CID 60568461
oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate
CID 107018460
oxan-2-ylmethyl 3-fluoropyridine-4-carboxylate
CID 115645384
oxan-2-ylmethyl 2-fluoropyridine-3-carboxylate
CID 107271843
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
(2R)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 95286084
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 33493778
oxolan-2-ylmethyl 2-[(2-fluorobenzoyl)amino]-3-methylbenzoate
CID 71887688
[(2R)-oxolan-2-yl]methyl 2-[(2-fluorobenzoyl)amino]-3-methylbenzoate
CID 97007291

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate?
The IUPAC name of oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate (CID 102558220) is oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate?
The canonical SMILES for oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate is CC(C)C(=O)Nc1cc(C(=O)OCC2CCCCO2)c(F)cc1F.
What is the InChIKey of oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate?
The InChIKey is WGROJDXUGCZXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-10(2)16(21)20-15-7-12(13(18)8-14(15)19)17(22)24-9-11-5-3-4-6-23-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate?
oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate has a molecular weight of 341.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 2,4-difluoro-5-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 102558220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).