ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate

C21H19NO4 — CID 138964522

IUPACethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate
SMILESCCOC(=O)N1C=CC(C(O)c2cc3ccccc3o2)c2ccccc21
InChIInChI=1S/C21H19NO4/c1-2-25-21(24)22-12-11-16(15-8-4-5-9-17(15)22)20(23)19-13-14-7-3-6-10-18(14)26-19/h3-13,16,20,23H,2H2,1H3
InChIKeyUBBYHVWATSPVGK-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.74
Rot. Bonds3

About ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate

ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate (PubChem CID 138964522) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate
PubChem CID138964522
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nameethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate
SMILESCCOC(=O)N1C=CC(C(O)c2cc3ccccc3o2)c2ccccc21
InChIInChI=1S/C21H19NO4/c1-2-25-21(24)22-12-11-16(15-8-4-5-9-17(15)22)20(23)19-13-14-7-3-6-10-18(14)26-19/h3-13,16,20,23H,2H2,1H3
InChIKeyUBBYHVWATSPVGK-UHFFFAOYSA-N
XLogP4.74
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 6457707
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ethyl (3R)-1-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 8561364
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CID 31843225
1-(1-benzofuran-2-yl)-2-ethoxypropan-1-amine
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1-benzofuran-2-yl-(2-methylcyclopentyl)methanol
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate (CID 138964522) is ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate is CCOC(=O)N1C=CC(C(O)c2cc3ccccc3o2)c2ccccc21.
What is the InChIKey of ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate?
The InChIKey is UBBYHVWATSPVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-2-25-21(24)22-12-11-16(15-8-4-5-9-17(15)22)20(23)19-13-14-7-3-6-10-18(14)26-19/h3-13,16,20,23H,2H2,1H3.
What are the key properties of ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate?
ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-benzofuran-2-yl(hydroxy)methyl]-4H-quinoline-1-carboxylate is sourced from PubChem (CID 138964522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).