[2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C18H15NO6 — CID 2336323

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H15NO6/c1-11(20)12-3-2-4-14(7-12)19-17(21)9-23-18(22)13-5-6-15-16(8-13)25-10-24-15/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyDZKYYWYLGTWMLG-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.41
Rot. Bonds5

About [2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2336323) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2336323
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H15NO6/c1-11(20)12-3-2-4-14(7-12)19-17(21)9-23-18(22)13-5-6-15-16(8-13)25-10-24-15/h2-8H,9-10H2,1H3,(H,19,21)
InChIKeyDZKYYWYLGTWMLG-UHFFFAOYSA-N
XLogP2.41
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2336323) is [2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is DZKYYWYLGTWMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6/c1-11(20)12-3-2-4-14(7-12)19-17(21)9-23-18(22)13-5-6-15-16(8-13)25-10-24-15/h2-8H,9-10H2,1H3,(H,19,21).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2336323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).