[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

C22H13ClF2N2O6 — CID 42973277

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C22H13ClF2N2O6/c23-16-10-13(27(31)32)6-7-14(16)21(29)26-19-4-2-1-3-15(19)22(30)33-11-20(28)12-5-8-17(24)18(25)9-12/h1-10H,11H2,(H,26,29)
InChIKeyFHFSSXPETJWXIS-UHFFFAOYSA-N
MW474.80 g/mol
LogP4.82
Rot. Bonds7

About [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (PubChem CID 42973277) has the molecular formula C22H13ClF2N2O6 and a molecular weight of 474.80 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
PubChem CID42973277
Molecular FormulaC22H13ClF2N2O6
Molecular Weight474.80 g/mol
Exact Mass474.04
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(F)c1
InChIInChI=1S/C22H13ClF2N2O6/c23-16-10-13(27(31)32)6-7-14(16)21(29)26-19-4-2-1-3-15(19)22(30)33-11-20(28)12-5-8-17(24)18(25)9-12/h1-10H,11H2,(H,26,29)
InChIKeyFHFSSXPETJWXIS-UHFFFAOYSA-N
XLogP4.82
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.80
LogP ≤ 54.82
H-Bond Donors ≤ 51
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

phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31393905
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794872
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 7834788
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216559
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3373500
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1106704
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31056624

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (CID 42973277) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is O=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The InChIKey is FHFSSXPETJWXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF2N2O6/c23-16-10-13(27(31)32)6-7-14(16)21(29)26-19-4-2-1-3-15(19)22(30)33-11-20(28)12-5-8-17(24)18(25)9-12/h1-10H,11H2,(H,26,29).
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate has a molecular weight of 474.80 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 42973277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).