ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate

C20H18N2O4 — CID 178189486

IUPACethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2ccccc2/C1=N\c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N2O4/c1-2-24-20(23)15-12-21-16-6-4-3-5-14(16)19(15)22-13-7-8-17-18(11-13)26-10-9-25-17/h3-8,11-12,15H,2,9-10H2,1H3/b22-19+
InChIKeyUEGXKCIABCHQGN-ZBJSNUHESA-N
MW350.37 g/mol
LogP3.47
Rot. Bonds3

About ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate

ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate (PubChem CID 178189486) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate
PubChem CID178189486
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Nameethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2ccccc2/C1=N\c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N2O4/c1-2-24-20(23)15-12-21-16-6-4-3-5-14(16)19(15)22-13-7-8-17-18(11-13)26-10-9-25-17/h3-8,11-12,15H,2,9-10H2,1H3/b22-19+
InChIKeyUEGXKCIABCHQGN-ZBJSNUHESA-N
XLogP3.47
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate (CID 178189486) is ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate is CCOC(=O)C1C=Nc2ccccc2/C1=N\c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate?
The InChIKey is UEGXKCIABCHQGN-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-24-20(23)15-12-21-16-6-4-3-5-14(16)19(15)22-13-7-8-17-18(11-13)26-10-9-25-17/h3-8,11-12,15H,2,9-10H2,1H3/b22-19+.
What are the key properties of ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate?
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3H-quinoline-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 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-6-ylimino)-3H-quinoline-3-carboxylate is sourced from PubChem (CID 178189486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).