[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C21H21NO6 — CID 46670947

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC1Oc2ccccc2OC1C(=O)OCC(=O)NC1CCOc2ccccc21
InChIInChI=1S/C21H21NO6/c1-13-20(28-18-9-5-4-8-17(18)27-13)21(24)26-12-19(23)22-15-10-11-25-16-7-3-2-6-14(15)16/h2-9,13,15,20H,10-12H2,1H3,(H,22,23)
InChIKeyGESMGUNNDOZPNU-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.40
Rot. Bonds4

About [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 46670947) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID46670947
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC1Oc2ccccc2OC1C(=O)OCC(=O)NC1CCOc2ccccc21
InChIInChI=1S/C21H21NO6/c1-13-20(28-18-9-5-4-8-17(18)27-13)21(24)26-12-19(23)22-15-10-11-25-16-7-3-2-6-14(15)16/h2-9,13,15,20H,10-12H2,1H3,(H,22,23)
InChIKeyGESMGUNNDOZPNU-UHFFFAOYSA-N
XLogP2.40
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 47015863
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46671006
[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 34665743
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46684051
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119268905
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 46828754
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17397287
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 46828809
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531312
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4677171
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 46828533
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 46607391

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 46670947) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC1Oc2ccccc2OC1C(=O)OCC(=O)NC1CCOc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is GESMGUNNDOZPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-13-20(28-18-9-5-4-8-17(18)27-13)21(24)26-12-19(23)22-15-10-11-25-16-7-3-2-6-14(15)16/h2-9,13,15,20H,10-12H2,1H3,(H,22,23).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 46670947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).