ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate

C18H18N2O6 — CID 42156725

IUPACethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-3-25-18(22)13-4-10-16(11-5-13)26-12-17(21)19(2)14-6-8-15(9-7-14)20(23)24/h4-11H,3,12H2,1-2H3
InChIKeyRIFDZNUWWNHNKZ-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.81
Rot. Bonds7

About ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate

ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate (PubChem CID 42156725) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
PubChem CID42156725
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Nameethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-3-25-18(22)13-4-10-16(11-5-13)26-12-17(21)19(2)14-6-8-15(9-7-14)20(23)24/h4-11H,3,12H2,1-2H3
InChIKeyRIFDZNUWWNHNKZ-UHFFFAOYSA-N
XLogP2.81
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 23100359
ethyl 4-(4-nitro-N-nitrosoanilino)benzoate
CID 11427037
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
N-(1-hydroxypropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 112704729
ethane;ethyl 4-[methyl(propanoyl)amino]benzoate
CID 143419457
ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
CID 142721835
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
CID 33186021
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
N-(4-aminophenyl)-2-(4-ethylphenoxy)-N-methylacetamide
CID 43376419
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate (CID 42156725) is ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate?
The InChIKey is RIFDZNUWWNHNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-3-25-18(22)13-4-10-16(11-5-13)26-12-17(21)19(2)14-6-8-15(9-7-14)20(23)24/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate?
ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate has a molecular weight of 358.35 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 42156725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).