[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C20H15ClN2O6 — CID 2083749

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15ClN2O6/c1-11-18(19(23-29-11)13-4-2-3-5-14(13)21)20(25)26-9-17(24)22-12-6-7-15-16(8-12)28-10-27-15/h2-8H,9-10H2,1H3,(H,22,24)
InChIKeyOWGMFAPMPBXPDU-UHFFFAOYSA-N
MW414.80 g/mol
LogP3.83
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2083749) has the molecular formula C20H15ClN2O6 and a molecular weight of 414.80 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2083749
Molecular FormulaC20H15ClN2O6
Molecular Weight414.80 g/mol
Exact Mass414.06
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15ClN2O6/c1-11-18(19(23-29-11)13-4-2-3-5-14(13)21)20(25)26-9-17(24)22-12-6-7-15-16(8-12)28-10-27-15/h2-8H,9-10H2,1H3,(H,22,24)
InChIKeyOWGMFAPMPBXPDU-UHFFFAOYSA-N
XLogP3.83
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2083749) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is OWGMFAPMPBXPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O6/c1-11-18(19(23-29-11)13-4-2-3-5-14(13)21)20(25)26-9-17(24)22-12-6-7-15-16(8-12)28-10-27-15/h2-8H,9-10H2,1H3,(H,22,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 414.80 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2083749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).