[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C17H18N2O8 — CID 7583235

IUPAC[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(C)Cc2ccco2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H18N2O8/c1-18(9-11-5-4-6-26-11)16(20)10-27-17(21)12-7-14(24-2)15(25-3)8-13(12)19(22)23/h4-8H,9-10H2,1-3H3
InChIKeyJJLKWENGDRPUHX-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.02
Rot. Bonds8

About [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 7583235) has the molecular formula C17H18N2O8 and a molecular weight of 378.34 g/mol. Its IUPAC name is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID7583235
Molecular FormulaC17H18N2O8
Molecular Weight378.34 g/mol
Exact Mass378.11
IUPAC Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(C)Cc2ccco2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H18N2O8/c1-18(9-11-5-4-6-26-11)16(20)10-27-17(21)12-7-14(24-2)15(25-3)8-13(12)19(22)23/h4-8H,9-10H2,1-3H3
InChIKeyJJLKWENGDRPUHX-UHFFFAOYSA-N
XLogP2.02
TPSA121.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
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-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678728
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125273
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325450
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42983952
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7560253
2-amino-N-(furan-2-ylmethyl)-4,5-dimethoxy-N-methylbenzamide
CID 43526528
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404838
N-(furan-2-ylmethyl)-4,5-dimethoxy-2-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 90495710
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235698
[2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781650
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzoate
CID 42978945

Frequently Asked Questions

What is the IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 7583235) is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)N(C)Cc2ccco2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is JJLKWENGDRPUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O8/c1-18(9-11-5-4-6-26-11)16(20)10-27-17(21)12-7-14(24-2)15(25-3)8-13(12)19(22)23/h4-8H,9-10H2,1-3H3.
What are the key properties of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 378.34 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 7583235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).