[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C20H20ClN3O9 — CID 29335268

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCOc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C20H20ClN3O9/c1-30-15-7-12(8-16(31-2)19(15)32-3)23-17(25)10-33-18(26)9-22-20(27)11-4-5-13(21)14(6-11)24(28)29/h4-8H,9-10H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyQLWUZRKEOOBGMI-UHFFFAOYSA-N
MW481.85 g/mol
LogP2.19
Rot. Bonds10

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 29335268) has the molecular formula C20H20ClN3O9 and a molecular weight of 481.85 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID29335268
Molecular FormulaC20H20ClN3O9
Molecular Weight481.85 g/mol
Exact Mass481.09
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCOc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIInChI=1S/C20H20ClN3O9/c1-30-15-7-12(8-16(31-2)19(15)32-3)23-17(25)10-33-18(26)9-22-20(27)11-4-5-13(21)14(6-11)24(28)29/h4-8H,9-10H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyQLWUZRKEOOBGMI-UHFFFAOYSA-N
XLogP2.19
TPSA155.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.85
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310712
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877296
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573629
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335306
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661556
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 3623294
[2-(diethylamino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877103

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 29335268) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is QLWUZRKEOOBGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O9/c1-30-15-7-12(8-16(31-2)19(15)32-3)23-17(25)10-33-18(26)9-22-20(27)11-4-5-13(21)14(6-11)24(28)29/h4-8H,9-10H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 481.85 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 29335268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).