[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

C19H17N3O7 — CID 8982853

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCOc1cc(NC(=O)COC(=O)Cc2noc3ccccc23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O7/c1-11-7-15(22(25)26)17(27-2)8-13(11)20-18(23)10-28-19(24)9-14-12-5-3-4-6-16(12)29-21-14/h3-8H,9-10H2,1-2H3,(H,20,23)
InChIKeyOXOYJWQFSLMMMC-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.78
Rot. Bonds7

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8982853) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8982853
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCOc1cc(NC(=O)COC(=O)Cc2noc3ccccc23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O7/c1-11-7-15(22(25)26)17(27-2)8-13(11)20-18(23)10-28-19(24)9-14-12-5-3-4-6-16(12)29-21-14/h3-8H,9-10H2,1-2H3,(H,20,23)
InChIKeyOXOYJWQFSLMMMC-UHFFFAOYSA-N
XLogP2.78
TPSA133.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
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'}

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Related Compounds

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 3988697
[2-(2-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982841
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 4553049
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4223376
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526792
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982732
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655439
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982570
2-(1,2-benzoxazol-3-yl)-N-(4,5-diethoxy-2-nitrophenyl)acetamide
CID 86913005
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968354

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8982853) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is COc1cc(NC(=O)COC(=O)Cc2noc3ccccc23)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is OXOYJWQFSLMMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7/c1-11-7-15(22(25)26)17(27-2)8-13(11)20-18(23)10-28-19(24)9-14-12-5-3-4-6-16(12)29-21-14/h3-8H,9-10H2,1-2H3,(H,20,23).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 399.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8982853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).