[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate

C18H15F2NO6 — CID 18292783

IUPAC[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(OC(F)F)c(C(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H15F2NO6/c1-10-3-6-16(27-18(19)20)13(7-10)15(22)9-26-17(23)12-5-4-11(2)14(8-12)21(24)25/h3-8,18H,9H2,1-2H3
InChIKeyDJLOQYAEFAKQBV-UHFFFAOYSA-N
MW379.32 g/mol
LogP3.85
Rot. Bonds7

About [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate

[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 18292783) has the molecular formula C18H15F2NO6 and a molecular weight of 379.32 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID18292783
Molecular FormulaC18H15F2NO6
Molecular Weight379.32 g/mol
Exact Mass379.09
IUPAC Name[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(OC(F)F)c(C(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H15F2NO6/c1-10-3-6-16(27-18(19)20)13(7-10)15(22)9-26-17(23)12-5-4-11(2)14(8-12)21(24)25/h3-8,18H,9H2,1-2H3
InChIKeyDJLOQYAEFAKQBV-UHFFFAOYSA-N
XLogP3.85
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 53.85
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-(2,4-dimethylphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361825
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
1-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitrophenoxy)ethanone
CID 4812944
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212505
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate
CID 2448007
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7489281
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904138

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 18292783) is [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate is Cc1ccc(OC(F)F)c(C(=O)COC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is DJLOQYAEFAKQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO6/c1-10-3-6-16(27-18(19)20)13(7-10)15(22)9-26-17(23)12-5-4-11(2)14(8-12)21(24)25/h3-8,18H,9H2,1-2H3.
What are the key properties of [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 379.32 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 18292783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).