methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate

C20H22N2O8 — CID 55916364

IUPACmethyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate
SMILESCCOc1cc(C(=O)Nc2ccc(OCC(=O)OC)cc2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H22N2O8/c1-5-29-18-9-14(16(22(25)26)10-17(18)27-3)20(24)21-15-7-6-13(8-12(15)2)30-11-19(23)28-4/h6-10H,5,11H2,1-4H3,(H,21,24)
InChIKeyIYMLXVBJGDJWBW-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.11
Rot. Bonds9

About methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate

methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate (PubChem CID 55916364) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate
PubChem CID55916364
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Namemethyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate
SMILESCCOc1cc(C(=O)Nc2ccc(OCC(=O)OC)cc2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H22N2O8/c1-5-29-18-9-14(16(22(25)26)10-17(18)27-3)20(24)21-15-7-6-13(8-12(15)2)30-11-19(23)28-4/h6-10H,5,11H2,1-4H3,(H,21,24)
InChIKeyIYMLXVBJGDJWBW-UHFFFAOYSA-N
XLogP3.11
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
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

N-(2,4-dimethoxyphenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927273
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
N-[4-(2-amino-2-oxoethoxy)phenyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55566481
N-(4-chloro-2-fluorophenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 18200168
N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466348
N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532466
N-(3-acetamido-4-methylphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55746807
N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 41305442
4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 8928038
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate (CID 55916364) is methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate is CCOc1cc(C(=O)Nc2ccc(OCC(=O)OC)cc2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate?
The InChIKey is IYMLXVBJGDJWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-5-29-18-9-14(16(22(25)26)10-17(18)27-3)20(24)21-15-7-6-13(8-12(15)2)30-11-19(23)28-4/h6-10H,5,11H2,1-4H3,(H,21,24).
What are the key properties of methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate?
methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate has a molecular weight of 418.40 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate is sourced from PubChem (CID 55916364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).