ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate

C24H21NO8 — CID 18325078

IUPACethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)nc2ccc3c(c2c1-c1ccc2c(c1)OCO2)OCO3
InChIInChI=1S/C24H21NO8/c1-3-28-19(26)10-14-20(13-5-7-16-18(9-13)32-11-30-16)21-15(25-22(14)24(27)29-4-2)6-8-17-23(21)33-12-31-17/h5-9H,3-4,10-12H2,1-2H3
InChIKeyJBOJELPUVSBUML-UHFFFAOYSA-N
MW451.43 g/mol
LogP3.64
Rot. Bonds6

About ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate

ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate (PubChem CID 18325078) has the molecular formula C24H21NO8 and a molecular weight of 451.43 g/mol. Its IUPAC name is ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate
PubChem CID18325078
Molecular FormulaC24H21NO8
Molecular Weight451.43 g/mol
Exact Mass451.13
IUPAC Nameethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)nc2ccc3c(c2c1-c1ccc2c(c1)OCO2)OCO3
InChIInChI=1S/C24H21NO8/c1-3-28-19(26)10-14-20(13-5-7-16-18(9-13)32-11-30-16)21-15(25-22(14)24(27)29-4-2)6-8-17-23(21)33-12-31-17/h5-9H,3-4,10-12H2,1-2H3
InChIKeyJBOJELPUVSBUML-UHFFFAOYSA-N
XLogP3.64
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate?
The IUPAC name of ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate (CID 18325078) is ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate?
The canonical SMILES for ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)nc2ccc3c(c2c1-c1ccc2c(c1)OCO2)OCO3.
What is the InChIKey of ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate?
The InChIKey is JBOJELPUVSBUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO8/c1-3-28-19(26)10-14-20(13-5-7-16-18(9-13)32-11-30-16)21-15(25-22(14)24(27)29-4-2)6-8-17-23(21)33-12-31-17/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate?
ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate has a molecular weight of 451.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate is sourced from PubChem (CID 18325078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).