[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate

C20H21ClN2O7 — CID 46811183

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)NC(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClN2O7/c1-11(2)22-19(24)12(3)29-20(25)13-5-7-17(18(9-13)28-4)30-16-8-6-14(21)10-15(16)23(26)27/h5-12H,1-4H3,(H,22,24)
InChIKeyFRAWUEOXCVTRRI-UHFFFAOYSA-N
MW436.85 g/mol
LogP4.12
Rot. Bonds8

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate (PubChem CID 46811183) has the molecular formula C20H21ClN2O7 and a molecular weight of 436.85 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
PubChem CID46811183
Molecular FormulaC20H21ClN2O7
Molecular Weight436.85 g/mol
Exact Mass436.10
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)NC(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClN2O7/c1-11(2)22-19(24)12(3)29-20(25)13-5-7-17(18(9-13)28-4)30-16-8-6-14(21)10-15(16)23(26)27/h5-12H,1-4H3,(H,22,24)
InChIKeyFRAWUEOXCVTRRI-UHFFFAOYSA-N
XLogP4.12
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 54.12
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 [1-oxo-1-(propan-2-ylamino)propan-2-yl] 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

4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
CID 42977352
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 8708176
(2-amino-2-oxoethyl) 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575796
[2-(carbamoylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 2575768
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 8527801
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate
CID 9459187
4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide
CID 97062743
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512261
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
N-(1-amino-2-methylpropan-2-yl)-4-(4-chloro-2-nitrophenoxy)-3-methoxybenzamide
CID 119524853

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate (CID 46811183) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate is COc1cc(C(=O)OC(C)C(=O)NC(C)C)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
The InChIKey is FRAWUEOXCVTRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O7/c1-11(2)22-19(24)12(3)29-20(25)13-5-7-17(18(9-13)28-4)30-16-8-6-14(21)10-15(16)23(26)27/h5-12H,1-4H3,(H,22,24).
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate has a molecular weight of 436.85 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate is sourced from PubChem (CID 46811183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).