[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C25H21N3O8 — CID 42963766

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCc1ccc(NC(=O)C(OC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O8/c1-15-7-9-18(19(11-15)28(32)33)27-25(31)23(16-5-3-2-4-6-16)36-22(29)13-26-24(30)17-8-10-20-21(12-17)35-14-34-20/h2-12,23H,13-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyORXCOLMDQRQCIA-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.28
Rot. Bonds8

About [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 42963766) has the molecular formula C25H21N3O8 and a molecular weight of 491.46 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID42963766
Molecular FormulaC25H21N3O8
Molecular Weight491.46 g/mol
Exact Mass491.13
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCc1ccc(NC(=O)C(OC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O8/c1-15-7-9-18(19(11-15)28(32)33)27-25(31)23(16-5-3-2-4-6-16)36-22(29)13-26-24(30)17-8-10-20-21(12-17)35-14-34-20/h2-12,23H,13-14H2,1H3,(H,26,30)(H,27,31)
InChIKeyORXCOLMDQRQCIA-UHFFFAOYSA-N
XLogP3.28
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
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-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 42963764
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 42963726
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2,4-dichlorophenyl)acetate
CID 5008262
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602746
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2401184
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2-phenylethenylsulfonylamino)acetate
CID 4841464
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 43024209
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 7716921

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 42963766) is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is Cc1ccc(NC(=O)C(OC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is ORXCOLMDQRQCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O8/c1-15-7-9-18(19(11-15)28(32)33)27-25(31)23(16-5-3-2-4-6-16)36-22(29)13-26-24(30)17-8-10-20-21(12-17)35-14-34-20/h2-12,23H,13-14H2,1H3,(H,26,30)(H,27,31).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 491.46 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 42963766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).