methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate

C18H18N2O7 — CID 30122444

IUPACmethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
SMILESCCOc1ccc(NC(=O)COc2ccc(C(=O)OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7/c1-3-26-14-7-5-13(6-8-14)19-17(21)11-27-16-9-4-12(18(22)25-2)10-15(16)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21)
InChIKeyMTLFHFJTHHPWOH-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.80
Rot. Bonds8

About methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate

methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate (PubChem CID 30122444) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
PubChem CID30122444
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Namemethyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
SMILESCCOc1ccc(NC(=O)COc2ccc(C(=O)OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7/c1-3-26-14-7-5-13(6-8-14)19-17(21)11-27-16-9-4-12(18(22)25-2)10-15(16)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21)
InChIKeyMTLFHFJTHHPWOH-UHFFFAOYSA-N
XLogP2.80
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.80
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-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
N-(4-ethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 717206
N-(4-ethoxyphenyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 30156792
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390533
dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 17358902
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390137
methyl 4-[2-(3,4-diethoxyanilino)-2-oxoethoxy]benzoate
CID 7667527
methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 30817127
propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate
CID 8564217
N-(4-acetylphenyl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8559480
methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
CID 30122780
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate (CID 30122444) is methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate is CCOc1ccc(NC(=O)COc2ccc(C(=O)OC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate?
The InChIKey is MTLFHFJTHHPWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-3-26-14-7-5-13(6-8-14)19-17(21)11-27-16-9-4-12(18(22)25-2)10-15(16)20(23)24/h4-10H,3,11H2,1-2H3,(H,19,21).
What are the key properties of methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate?
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate has a molecular weight of 374.35 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate is sourced from PubChem (CID 30122444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).