ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate

C22H17NO6 — CID 118156288

IUPACethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3c2OCCO3)c2oc3ccccc3c2[nH]c1=O
InChIInChI=1S/C22H17NO6/c1-2-26-22(25)17-16(13-7-5-9-15-19(13)28-11-10-27-15)20-18(23-21(17)24)12-6-3-4-8-14(12)29-20/h3-9H,2,10-11H2,1H3,(H,23,24)
InChIKeyNSHQMOZDVOPURZ-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.89
Rot. Bonds3

About ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate

ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate (PubChem CID 118156288) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate
PubChem CID118156288
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3c2OCCO3)c2oc3ccccc3c2[nH]c1=O
InChIInChI=1S/C22H17NO6/c1-2-26-22(25)17-16(13-7-5-9-15-19(13)28-11-10-27-15)20-18(23-21(17)24)12-6-3-4-8-14(12)29-20/h3-9H,2,10-11H2,1H3,(H,23,24)
InChIKeyNSHQMOZDVOPURZ-UHFFFAOYSA-N
XLogP3.89
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate (CID 118156288) is ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate is CCOC(=O)c1c(-c2cccc3c2OCCO3)c2oc3ccccc3c2[nH]c1=O.
What is the InChIKey of ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate?
The InChIKey is NSHQMOZDVOPURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6/c1-2-26-22(25)17-16(13-7-5-9-15-19(13)28-11-10-27-15)20-18(23-21(17)24)12-6-3-4-8-14(12)29-20/h3-9H,2,10-11H2,1H3,(H,23,24).
What are the key properties of ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate?
ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate has a molecular weight of 391.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxo-1H-[1]benzofuro[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 118156288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).