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

C21H20N2O8 — CID 126184937

IUPAC[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O8/c1-13-3-8-17(18(11-13)23(28)29)22-20(26)9-10-21(27)30-12-19(25)15-4-6-16(7-5-15)31-14(2)24/h3-8,11H,9-10,12H2,1-2H3,(H,22,26)
InChIKeyMNKISLADRFISDS-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.97
Rot. Bonds9

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

[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate (PubChem CID 126184937) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
PubChem CID126184937
Molecular FormulaC21H20N2O8
Molecular Weight428.40 g/mol
Exact Mass428.12
IUPAC Name[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
SMILESCC(=O)Oc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O8/c1-13-3-8-17(18(11-13)23(28)29)22-20(26)9-10-21(27)30-12-19(25)15-4-6-16(7-5-15)31-14(2)24/h3-8,11H,9-10,12H2,1-2H3,(H,22,26)
InChIKeyMNKISLADRFISDS-UHFFFAOYSA-N
XLogP2.97
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.97
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methoxy-2-nitroanilino)-4-oxobutanoate
CID 126186676
N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 108807672
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutanoate
CID 126187370
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35588083
benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
CID 9172228
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 2283989
7-amino-N-(4-methyl-2-nitrophenyl)heptanamide
CID 43708379
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750973
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate (CID 126184937) is [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate is CC(=O)Oc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate?
The InChIKey is MNKISLADRFISDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8/c1-13-3-8-17(18(11-13)23(28)29)22-20(26)9-10-21(27)30-12-19(25)15-4-6-16(7-5-15)31-14(2)24/h3-8,11H,9-10,12H2,1-2H3,(H,22,26).
What are the key properties of [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate?
[2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate has a molecular weight of 428.40 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyloxyphenyl)-2-oxoethyl] 4-(4-methyl-2-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 126184937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).