[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate

C21H20N2O9 — CID 126186676

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OC(C)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O9/c1-13(24)32-15-5-3-14(4-6-15)19(25)12-31-21(27)10-9-20(26)22-17-8-7-16(30-2)11-18(17)23(28)29/h3-8,11H,9-10,12H2,1-2H3,(H,22,26)
InChIKeyRZSWKWYSBIPSGC-UHFFFAOYSA-N
MW444.40 g/mol
LogP2.67
Rot. Bonds10

About [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate

[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate (PubChem CID 126186676) has the molecular formula C21H20N2O9 and a molecular weight of 444.40 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate
PubChem CID126186676
Molecular FormulaC21H20N2O9
Molecular Weight444.40 g/mol
Exact Mass444.12
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OC(C)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O9/c1-13(24)32-15-5-3-14(4-6-15)19(25)12-31-21(27)10-9-20(26)22-17-8-7-16(30-2)11-18(17)23(28)29/h3-8,11H,9-10,12H2,1-2H3,(H,22,26)
InChIKeyRZSWKWYSBIPSGC-UHFFFAOYSA-N
XLogP2.67
TPSA151.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
CID 126184937
N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 108807672
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4939886
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8671882
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729363
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35588083
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
CID 126187370
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate (CID 126186676) is [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate is COc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OC(C)=O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate?
The InChIKey is RZSWKWYSBIPSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O9/c1-13(24)32-15-5-3-14(4-6-15)19(25)12-31-21(27)10-9-20(26)22-17-8-7-16(30-2)11-18(17)23(28)29/h3-8,11H,9-10,12H2,1-2H3,(H,22,26).
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate has a molecular weight of 444.40 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 126186676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).