(2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate

C20H19N3O6 — CID 35310470

IUPAC(2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
SMILESCOCCNc1ccc(C(=O)OCc2coc(-c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O6/c1-27-10-9-21-17-8-7-15(11-18(17)23(25)26)20(24)29-13-16-12-28-19(22-16)14-5-3-2-4-6-14/h2-8,11-12,21H,9-10,13H2,1H3
InChIKeyGODGSEFAEWABBZ-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.67
Rot. Bonds9

About (2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate

(2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate (PubChem CID 35310470) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is (2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
PubChem CID35310470
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name(2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
SMILESCOCCNc1ccc(C(=O)OCc2coc(-c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O6/c1-27-10-9-21-17-8-7-15(11-18(17)23(25)26)20(24)29-13-16-12-28-19(22-16)14-5-3-2-4-6-14/h2-8,11-12,21H,9-10,13H2,1H3
InChIKeyGODGSEFAEWABBZ-UHFFFAOYSA-N
XLogP3.67
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate 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-phenyl-1,3-oxazol-4-yl)methyl 4-nitrobenzoate
CID 18126093
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55403913
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 35310270
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(2-methoxyethylamino)-3-nitro-N-(2-phenylphenyl)benzamide
CID 27826692
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
(3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 35310394
(2-phenyl-1,3-oxazol-4-yl)methyl 6-methoxypyridine-3-carboxylate
CID 18099446
N-(2-carbamoylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 9399328
(2-phenyl-1,3-oxazol-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194096
N-(2-anilino-2-oxoethyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55957393
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The IUPAC name of (2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate (CID 35310470) is (2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate.
What is the SMILES notation for (2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The canonical SMILES for (2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate is COCCNc1ccc(C(=O)OCc2coc(-c3ccccc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of (2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The InChIKey is GODGSEFAEWABBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-27-10-9-21-17-8-7-15(11-18(17)23(25)26)20(24)29-13-16-12-28-19(22-16)14-5-3-2-4-6-14/h2-8,11-12,21H,9-10,13H2,1H3.
What are the key properties of (2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
(2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate has a molecular weight of 397.39 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate is sourced from PubChem (CID 35310470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).