(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate

C16H13ClN2O7 — CID 2575796

IUPAC(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(N)=O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN2O7/c1-24-14-6-9(16(21)25-8-15(18)20)2-4-13(14)26-12-5-3-10(17)7-11(12)19(22)23/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyVJGBIDNJFRTRSV-UHFFFAOYSA-N
MW380.74 g/mol
LogP2.69
Rot. Bonds7

About (2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate

(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate (PubChem CID 2575796) has the molecular formula C16H13ClN2O7 and a molecular weight of 380.74 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
PubChem CID2575796
Molecular FormulaC16H13ClN2O7
Molecular Weight380.74 g/mol
Exact Mass380.04
IUPAC Name(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(N)=O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN2O7/c1-24-14-6-9(16(21)25-8-15(18)20)2-4-13(14)26-12-5-3-10(17)7-11(12)19(22)23/h2-7H,8H2,1H3,(H2,18,20)
InChIKeyVJGBIDNJFRTRSV-UHFFFAOYSA-N
XLogP2.69
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.74
LogP ≤ 52.69
H-Bond Donors ≤ 51
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'}

Analyze (2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575768
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 28598905
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 46811183
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
CID 42977352
N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide
CID 27665732
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729
4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 26085838
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562561

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate (CID 2575796) is (2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(N)=O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
The InChIKey is VJGBIDNJFRTRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O7/c1-24-14-6-9(16(21)25-8-15(18)20)2-4-13(14)26-12-5-3-10(17)7-11(12)19(22)23/h2-7H,8H2,1H3,(H2,18,20).
What are the key properties of (2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate has a molecular weight of 380.74 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate is sourced from PubChem (CID 2575796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).