[2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C18H17NO6 — CID 2556986

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H17NO6/c1-2-22-14-6-4-13(5-7-14)19-17(20)10-23-18(21)12-3-8-15-16(9-12)25-11-24-15/h3-9H,2,10-11H2,1H3,(H,19,20)
InChIKeyIDSZZWJXMDCFEC-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.61
Rot. Bonds6

About [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2556986) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2556986
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H17NO6/c1-2-22-14-6-4-13(5-7-14)19-17(20)10-23-18(21)12-3-8-15-16(9-12)25-11-24-15/h3-9H,2,10-11H2,1H3,(H,19,20)
InChIKeyIDSZZWJXMDCFEC-UHFFFAOYSA-N
XLogP2.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2556986) is [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is IDSZZWJXMDCFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-2-22-14-6-4-13(5-7-14)19-17(20)10-23-18(21)12-3-8-15-16(9-12)25-11-24-15/h3-9H,2,10-11H2,1H3,(H,19,20).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2556986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).