[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

C22H24N2O7 — CID 46617921

IUPAC[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2cc(C)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N2O7/c1-13-5-6-14(2)17(11-13)20(25)9-10-21(26)31-15(3)22(27)23-18-8-7-16(30-4)12-19(18)24(28)29/h5-8,11-12,15H,9-10H2,1-4H3,(H,23,27)
InChIKeyHBMGDAZDODWYPZ-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.75
Rot. Bonds9

About [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 46617921) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID46617921
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2cc(C)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N2O7/c1-13-5-6-14(2)17(11-13)20(25)9-10-21(26)31-15(3)22(27)23-18-8-7-16(30-4)12-19(18)24(28)29/h5-8,11-12,15H,9-10H2,1-4H3,(H,23,27)
InChIKeyHBMGDAZDODWYPZ-UHFFFAOYSA-N
XLogP3.75
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.75
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

(2R)-N-(4-methoxy-2-nitrophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941065
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42969391
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212587
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416642
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 55444076
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
CID 55417011
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982646
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999476
N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 108807672
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918508
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840639

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 46617921) is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is COc1ccc(NC(=O)C(C)OC(=O)CCC(=O)c2cc(C)ccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is HBMGDAZDODWYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-13-5-6-14(2)17(11-13)20(25)9-10-21(26)31-15(3)22(27)23-18-8-7-16(30-4)12-19(18)24(28)29/h5-8,11-12,15H,9-10H2,1-4H3,(H,23,27).
What are the key properties of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 428.44 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 46617921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).