[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate

C18H14N2O5 — CID 4139679

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H14N2O5/c19-10-12-1-3-13(4-2-12)18(22)25-11-17(21)20-14-5-6-15-16(9-14)24-8-7-23-15/h1-6,9H,7-8,11H2,(H,20,21)
InChIKeyLOBHJAJJWHJQSY-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.12
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 4139679) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID4139679
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H14N2O5/c19-10-12-1-3-13(4-2-12)18(22)25-11-17(21)20-14-5-6-15-16(9-14)24-8-7-23-15/h1-6,9H,7-8,11H2,(H,20,21)
InChIKeyLOBHJAJJWHJQSY-UHFFFAOYSA-N
XLogP2.12
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate with MolForge

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580342
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592469
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16532357
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 2503162
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8938666
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537921
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204057
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841697

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate (CID 4139679) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is LOBHJAJJWHJQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c19-10-12-1-3-13(4-2-12)18(22)25-11-17(21)20-14-5-6-15-16(9-14)24-8-7-23-15/h1-6,9H,7-8,11H2,(H,20,21).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 338.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 4139679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).