[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate

C20H19NO7 — CID 7705888

IUPAC[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
SMILESCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H19NO7/c1-2-9-25-19(23)13-3-6-15(7-4-13)21-18(22)11-26-20(24)14-5-8-16-17(10-14)28-12-27-16/h3-8,10H,2,9,11-12H2,1H3,(H,21,22)
InChIKeyHXCBKTXOWHTTQL-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.78
Rot. Bonds7

About [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate

[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 7705888) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID7705888
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
SMILESCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H19NO7/c1-2-9-25-19(23)13-3-6-15(7-4-13)21-18(22)11-26-20(24)14-5-8-16-17(10-14)28-12-27-16/h3-8,10H,2,9,11-12H2,1H3,(H,21,22)
InChIKeyHXCBKTXOWHTTQL-UHFFFAOYSA-N
XLogP2.78
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841697
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
CID 2605671
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201384
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2496074
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580362
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate (CID 7705888) is [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate is CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is HXCBKTXOWHTTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c1-2-9-25-19(23)13-3-6-15(7-4-13)21-18(22)11-26-20(24)14-5-8-16-17(10-14)28-12-27-16/h3-8,10H,2,9,11-12H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate?
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 7705888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).