[2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate

C19H18N2O7 — CID 8535299

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
SMILESCOc1ccc(C(C)=O)cc1CC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O7/c1-12(22)13-6-7-17(27-2)14(8-13)9-19(24)28-11-18(23)20-15-4-3-5-16(10-15)21(25)26/h3-8,10H,9,11H2,1-2H3,(H,20,23)
InChIKeyWKBWWAYNULHDGY-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.53
Rot. Bonds8

About [2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate

[2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate (PubChem CID 8535299) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
PubChem CID8535299
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
SMILESCOc1ccc(C(C)=O)cc1CC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O7/c1-12(22)13-6-7-17(27-2)14(8-13)9-19(24)28-11-18(23)20-15-4-3-5-16(10-15)21(25)26/h3-8,10H,9,11H2,1-2H3,(H,20,23)
InChIKeyWKBWWAYNULHDGY-UHFFFAOYSA-N
XLogP2.53
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.53
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'}

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Related Compounds

[2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539798
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633461
2-(2-acetamido-5-acetylphenoxy)-N-(3-nitrophenyl)acetamide
CID 24533995
[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2554390
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
methyl 3-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]benzoate
CID 17410752
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534474
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8535069
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534424
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534636
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate (CID 8535299) is [2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate is COc1ccc(C(C)=O)cc1CC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate?
The InChIKey is WKBWWAYNULHDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-12(22)13-6-7-17(27-2)14(8-13)9-19(24)28-11-18(23)20-15-4-3-5-16(10-15)21(25)26/h3-8,10H,9,11H2,1-2H3,(H,20,23).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate?
[2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate has a molecular weight of 386.36 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate is sourced from PubChem (CID 8535299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).