methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate

C23H18N2O8 — CID 30122648

IUPACmethyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C23H18N2O8/c1-30-21-10-15-14-5-3-4-6-18(14)33-20(15)11-16(21)24-22(26)12-32-19-8-7-13(23(27)31-2)9-17(19)25(28)29/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyVPYZIXCLNOJHES-UHFFFAOYSA-N
MW450.40 g/mol
LogP4.31
Rot. Bonds7

About methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate

methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate (PubChem CID 30122648) has the molecular formula C23H18N2O8 and a molecular weight of 450.40 g/mol. Its IUPAC name is methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
PubChem CID30122648
Molecular FormulaC23H18N2O8
Molecular Weight450.40 g/mol
Exact Mass450.11
IUPAC Namemethyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C23H18N2O8/c1-30-21-10-15-14-5-3-4-6-18(14)33-20(15)11-16(21)24-22(26)12-32-19-8-7-13(23(27)31-2)9-17(19)25(28)29/h3-11H,12H2,1-2H3,(H,24,26)
InChIKeyVPYZIXCLNOJHES-UHFFFAOYSA-N
XLogP4.31
TPSA130.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.31
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

methyl 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122355
2-(2,4-dichlorophenoxy)-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2788847
N-(2-methoxydibenzofuran-3-yl)-3-methyl-4-nitrobenzamide
CID 2912279
2-(2,5-dimethylphenoxy)-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2911367
N-(2-methoxydibenzofuran-3-yl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826201
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833842
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 2510908
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579993
N-(2-methoxydibenzofuran-3-yl)-2-(4-methylsulfanylphenoxy)acetamide
CID 7893725
N-(2-methoxydibenzofuran-3-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 27207510
methyl 2-[4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]phenyl]acetate
CID 7695279
dimethyl 2-[[2-(2-nitrophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 1126054

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate (CID 30122648) is methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate is COC(=O)c1ccc(OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate?
The InChIKey is VPYZIXCLNOJHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O8/c1-30-21-10-15-14-5-3-4-6-18(14)33-20(15)11-16(21)24-22(26)12-32-19-8-7-13(23(27)31-2)9-17(19)25(28)29/h3-11H,12H2,1-2H3,(H,24,26).
What are the key properties of methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate?
methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate has a molecular weight of 450.40 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethoxy]-3-nitrobenzoate is sourced from PubChem (CID 30122648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).