[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate

C24H22N2O7 — CID 40960602

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)ccc1OCc1ccccc1
InChIInChI=1S/C24H22N2O7/c1-16-12-19(26(29)30)9-10-20(16)25-23(27)15-33-24(28)18-8-11-21(22(13-18)31-2)32-14-17-6-4-3-5-7-17/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyWRPJADCQMXKPRD-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.29
Rot. Bonds9

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate (PubChem CID 40960602) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
PubChem CID40960602
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)ccc1OCc1ccccc1
InChIInChI=1S/C24H22N2O7/c1-16-12-19(26(29)30)9-10-20(16)25-23(27)15-33-24(28)18-8-11-21(22(13-18)31-2)32-14-17-6-4-3-5-7-17/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyWRPJADCQMXKPRD-UHFFFAOYSA-N
XLogP4.29
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.29
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-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18280294
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 42964833
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960600
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 42964839
N-(2-methyl-4-nitrophenyl)-4-phenylmethoxybenzamide
CID 2916153
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618904

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate (CID 40960602) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C)ccc1OCc1ccccc1.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate?
The InChIKey is WRPJADCQMXKPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-16-12-19(26(29)30)9-10-20(16)25-23(27)15-33-24(28)18-8-11-21(22(13-18)31-2)32-14-17-6-4-3-5-7-17/h3-13H,14-15H2,1-2H3,(H,25,27).
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate has a molecular weight of 450.45 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate is sourced from PubChem (CID 40960602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).