[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate

C17H14ClN3O8 — CID 2575768

IUPAC[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(N)=O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN3O8/c1-27-14-6-9(16(23)28-8-15(22)20-17(19)24)2-4-13(14)29-12-5-3-10(18)7-11(12)21(25)26/h2-7H,8H2,1H3,(H3,19,20,22,24)
InChIKeySDTOBVVWUMHXCZ-UHFFFAOYSA-N
MW423.77 g/mol
LogP2.40
Rot. Bonds7

About [2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate

[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate (PubChem CID 2575768) has the molecular formula C17H14ClN3O8 and a molecular weight of 423.77 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
PubChem CID2575768
Molecular FormulaC17H14ClN3O8
Molecular Weight423.77 g/mol
Exact Mass423.05
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC(N)=O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClN3O8/c1-27-14-6-9(16(23)28-8-15(22)20-17(19)24)2-4-13(14)29-12-5-3-10(18)7-11(12)21(25)26/h2-7H,8H2,1H3,(H3,19,20,22,24)
InChIKeySDTOBVVWUMHXCZ-UHFFFAOYSA-N
XLogP2.40
TPSA160.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.77
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(carbamoylamino)-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-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575796
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 28598905
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 29395314
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 55566996
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40557216
[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 46811183
4-(4-chloro-2-nitrophenoxy)-N-(3,4-dimethylphenyl)-3-methoxybenzamide
CID 18281892
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate (CID 2575768) is [2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)NC(N)=O)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
The InChIKey is SDTOBVVWUMHXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O8/c1-27-14-6-9(16(23)28-8-15(22)20-17(19)24)2-4-13(14)29-12-5-3-10(18)7-11(12)21(25)26/h2-7H,8H2,1H3,(H3,19,20,22,24).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate has a molecular weight of 423.77 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate is sourced from PubChem (CID 2575768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).