[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C23H18ClN3O7 — CID 29310803

IUPAC[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H18ClN3O7/c24-19-11-6-15(12-20(19)27(31)32)23(30)25-13-22(29)33-14-21(28)26-16-7-9-18(10-8-16)34-17-4-2-1-3-5-17/h1-12H,13-14H2,(H,25,30)(H,26,28)
InChIKeySLNUVFJXTDYHRO-UHFFFAOYSA-N
MW483.86 g/mol
LogP3.95
Rot. Bonds9

About [2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 29310803) has the molecular formula C23H18ClN3O7 and a molecular weight of 483.86 g/mol. Its IUPAC name is [2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID29310803
Molecular FormulaC23H18ClN3O7
Molecular Weight483.86 g/mol
Exact Mass483.08
IUPAC Name[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H18ClN3O7/c24-19-11-6-15(12-20(19)27(31)32)23(30)25-13-22(29)33-14-21(28)26-16-7-9-18(10-8-16)34-17-4-2-1-3-5-17/h1-12H,13-14H2,(H,25,30)(H,26,28)
InChIKeySLNUVFJXTDYHRO-UHFFFAOYSA-N
XLogP3.95
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.86
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661556
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335306
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 42012447
4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 5209056
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 2367160
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 29310803) is [2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is SLNUVFJXTDYHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O7/c24-19-11-6-15(12-20(19)27(31)32)23(30)25-13-22(29)33-14-21(28)26-16-7-9-18(10-8-16)34-17-4-2-1-3-5-17/h1-12H,13-14H2,(H,25,30)(H,26,28).
What are the key properties of [2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 483.86 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 29310803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).