[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C17H13F2NO6 — CID 7290925

IUPAC[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H13F2NO6/c1-10-3-2-4-13(15(10)20(23)24)16(22)25-9-14(21)11-5-7-12(8-6-11)26-17(18)19/h2-8,17H,9H2,1H3
InChIKeyJIYIOWUTJITWJH-UHFFFAOYSA-N
MW365.29 g/mol
LogP3.54
Rot. Bonds7

About [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7290925) has the molecular formula C17H13F2NO6 and a molecular weight of 365.29 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID7290925
Molecular FormulaC17H13F2NO6
Molecular Weight365.29 g/mol
Exact Mass365.07
IUPAC Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H13F2NO6/c1-10-3-2-4-13(15(10)20(23)24)16(22)25-9-14(21)11-5-7-12(8-6-11)26-17(18)19/h2-8,17H,9H2,1H3
InChIKeyJIYIOWUTJITWJH-UHFFFAOYSA-N
XLogP3.54
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 8675962
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7519934
(4-propanoylphenyl) 3-methyl-2-nitrobenzoate
CID 7928197
[2-(9H-fluoren-3-yl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233811
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233789
[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612335
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate
CID 84602215
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233814
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate
CID 2453249

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 7290925) is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is JIYIOWUTJITWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO6/c1-10-3-2-4-13(15(10)20(23)24)16(22)25-9-14(21)11-5-7-12(8-6-11)26-17(18)19/h2-8,17H,9H2,1H3.
What are the key properties of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 365.29 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7290925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).