[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C19H18N2O8 — CID 9269573

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C19H18N2O8/c1-27-14-6-7-15(17(9-14)28-2)16(22)11-29-18(23)10-20-19(24)12-4-3-5-13(8-12)21(25)26/h3-9H,10-11H2,1-2H3,(H,20,24)
InChIKeyIEDLBQZBFHWIJU-UHFFFAOYSA-N
MW402.36 g/mol
LogP1.77
Rot. Bonds9

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 9269573) has the molecular formula C19H18N2O8 and a molecular weight of 402.36 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID9269573
Molecular FormulaC19H18N2O8
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C19H18N2O8/c1-27-14-6-7-15(17(9-14)28-2)16(22)11-29-18(23)10-20-19(24)12-4-3-5-13(8-12)21(25)26/h3-9H,10-11H2,1-2H3,(H,20,24)
InChIKeyIEDLBQZBFHWIJU-UHFFFAOYSA-N
XLogP1.77
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 51.77
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

[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843444
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7879930
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269525
phenacyl 2-[(3-methoxybenzoyl)amino]acetate
CID 2165686
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843447
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 8521806
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 9269573) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is COc1ccc(C(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is IEDLBQZBFHWIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O8/c1-27-14-6-7-15(17(9-14)28-2)16(22)11-29-18(23)10-20-19(24)12-4-3-5-13(8-12)21(25)26/h3-9H,10-11H2,1-2H3,(H,20,24).
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 402.36 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9269573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).