[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate

C22H15ClF2N2O6 — CID 46796455

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
SMILESO=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccccc1OC(F)F
InChIInChI=1S/C22H15ClF2N2O6/c23-16-12-14(27(30)31)10-11-17(16)26-20(28)19(13-6-2-1-3-7-13)33-21(29)15-8-4-5-9-18(15)32-22(24)25/h1-12,19,22H,(H,26,28)
InChIKeyLAUYUGYRXAJHCB-UHFFFAOYSA-N
MW476.82 g/mol
LogP5.39
Rot. Bonds8

About [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate (PubChem CID 46796455) has the molecular formula C22H15ClF2N2O6 and a molecular weight of 476.82 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
PubChem CID46796455
Molecular FormulaC22H15ClF2N2O6
Molecular Weight476.82 g/mol
Exact Mass476.06
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
SMILESO=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccccc1OC(F)F
InChIInChI=1S/C22H15ClF2N2O6/c23-16-12-14(27(30)31)10-11-17(16)26-20(28)19(13-6-2-1-3-7-13)33-21(29)15-8-4-5-9-18(15)32-22(24)25/h1-12,19,22H,(H,26,28)
InChIKeyLAUYUGYRXAJHCB-UHFFFAOYSA-N
XLogP5.39
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.82
LogP ≤ 55.39
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

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 42524006
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
CID 24569584
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenyl)acetate
CID 43007850
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 43012393
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792749
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42970001
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 25040906
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 46538590

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate (CID 46796455) is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate is O=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccccc1OC(F)F.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate?
The InChIKey is LAUYUGYRXAJHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N2O6/c23-16-12-14(27(30)31)10-11-17(16)26-20(28)19(13-6-2-1-3-7-13)33-21(29)15-8-4-5-9-18(15)32-22(24)25/h1-12,19,22H,(H,26,28).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate?
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate has a molecular weight of 476.82 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 46796455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).