[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate

C22H16N2O6 — CID 8509963

IUPAC[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc3oc4ccccc4c3c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N2O6/c1-13-10-14(6-8-18(13)24(27)28)22(26)29-12-21(25)23-15-7-9-20-17(11-15)16-4-2-3-5-19(16)30-20/h2-11H,12H2,1H3,(H,23,25)
InChIKeyRUTORYZZAVMOQA-UHFFFAOYSA-N
MW404.38 g/mol
LogP4.60
Rot. Bonds5

About [2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate

[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate (PubChem CID 8509963) has the molecular formula C22H16N2O6 and a molecular weight of 404.38 g/mol. Its IUPAC name is [2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
PubChem CID8509963
Molecular FormulaC22H16N2O6
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc3oc4ccccc4c3c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N2O6/c1-13-10-14(6-8-18(13)24(27)28)22(26)29-12-21(25)23-15-7-9-20-17(11-15)16-4-2-3-5-19(16)30-20/h2-11H,12H2,1H3,(H,23,25)
InChIKeyRUTORYZZAVMOQA-UHFFFAOYSA-N
XLogP4.60
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dibenzofuran-2-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8513564
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7833585
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 4001820
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
CID 8629913
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methyl-4-nitrobenzoate
CID 8013523
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 42962839
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197
N-(2-methoxydibenzofuran-3-yl)-3-methyl-4-nitrobenzamide
CID 2912279
2-(4-acetylphenoxy)-N-dibenzofuran-2-ylacetamide
CID 2635783

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate (CID 8509963) is [2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)Nc2ccc3oc4ccccc4c3c2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
The InChIKey is RUTORYZZAVMOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6/c1-13-10-14(6-8-18(13)24(27)28)22(26)29-12-21(25)23-15-7-9-20-17(11-15)16-4-2-3-5-19(16)30-20/h2-11H,12H2,1H3,(H,23,25).
What are the key properties of [2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate?
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate has a molecular weight of 404.38 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8509963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).