[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate

C16H11ClFNO5 — CID 8629700

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(Cl)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClFNO5/c1-9-2-3-10(6-14(9)19(22)23)15(20)8-24-16(21)12-5-4-11(17)7-13(12)18/h2-7H,8H2,1H3
InChIKeyGHZSICZGEGDFMN-UHFFFAOYSA-N
MW351.72 g/mol
LogP3.74
Rot. Bonds5

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate (PubChem CID 8629700) has the molecular formula C16H11ClFNO5 and a molecular weight of 351.72 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
PubChem CID8629700
Molecular FormulaC16H11ClFNO5
Molecular Weight351.72 g/mol
Exact Mass351.03
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(Cl)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClFNO5/c1-9-2-3-10(6-14(9)19(22)23)15(20)8-24-16(21)12-5-4-11(17)7-13(12)18/h2-7H,8H2,1H3
InChIKeyGHZSICZGEGDFMN-UHFFFAOYSA-N
XLogP3.74
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.72
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228497
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7506640
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821890
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
CID 1336825

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate (CID 8629700) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate is Cc1ccc(C(=O)COC(=O)c2ccc(Cl)cc2F)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The InChIKey is GHZSICZGEGDFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO5/c1-9-2-3-10(6-14(9)19(22)23)15(20)8-24-16(21)12-5-4-11(17)7-13(12)18/h2-7H,8H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate has a molecular weight of 351.72 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8629700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).