[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C23H17NO6 — CID 8522498

IUPAC[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C23H17NO6/c25-22(13-28-23(26)21-12-27-19-7-3-4-8-20(19)30-21)24-14-9-10-18-16(11-14)15-5-1-2-6-17(15)29-18/h1-11,21H,12-13H2,(H,24,25)/t21-/m0/s1
InChIKeyJLQOYGJLNNXFBN-NRFANRHFSA-N
MW403.39 g/mol
LogP3.91
Rot. Bonds4

About [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 8522498) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID8522498
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C23H17NO6/c25-22(13-28-23(26)21-12-27-19-7-3-4-8-20(19)30-21)24-14-9-10-18-16(11-14)15-5-1-2-6-17(15)29-18/h1-11,21H,12-13H2,(H,24,25)/t21-/m0/s1
InChIKeyJLQOYGJLNNXFBN-NRFANRHFSA-N
XLogP3.91
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406879
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614706
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4203490
[2-(4-ethylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614861
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918894
[2-(3-nitroanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407208
[2-(3-methylsulfanylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862173
[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823090
dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 2614581

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 8522498) is [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)[C@@H]1COc2ccccc2O1)Nc1ccc2oc3ccccc3c2c1.
What is the InChIKey of [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is JLQOYGJLNNXFBN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H17NO6/c25-22(13-28-23(26)21-12-27-19-7-3-4-8-20(19)30-21)24-14-9-10-18-16(11-14)15-5-1-2-6-17(15)29-18/h1-11,21H,12-13H2,(H,24,25)/t21-/m0/s1.
What are the key properties of [2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 3.91, 4 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] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 8522498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).