[3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid

C17H15BN2O5 — CID 10315049

IUPAC[3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid
SMILESCCOC(=O)c1cn(-c2cccc(B(O)O)c2)c2ncccc2c1=O
InChIInChI=1S/C17H15BN2O5/c1-2-25-17(22)14-10-20(12-6-3-5-11(9-12)18(23)24)16-13(15(14)21)7-4-8-19-16/h3-10,23-24H,2H2,1H3
InChIKeyYMVFANMSFGZNRT-UHFFFAOYSA-N
MW338.13 g/mol
LogP0.24
Rot. Bonds4

About [3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid

[3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid (PubChem CID 10315049) has the molecular formula C17H15BN2O5 and a molecular weight of 338.13 g/mol. Its IUPAC name is [3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid
PubChem CID10315049
Molecular FormulaC17H15BN2O5
Molecular Weight338.13 g/mol
Exact Mass338.11
IUPAC Name[3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid
SMILESCCOC(=O)c1cn(-c2cccc(B(O)O)c2)c2ncccc2c1=O
InChIInChI=1S/C17H15BN2O5/c1-2-25-17(22)14-10-20(12-6-3-5-11(9-12)18(23)24)16-13(15(14)21)7-4-8-19-16/h3-10,23-24H,2H2,1H3
InChIKeyYMVFANMSFGZNRT-UHFFFAOYSA-N
XLogP0.24
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.13
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid?
The IUPAC name of [3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid (CID 10315049) is [3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid?
The canonical SMILES for [3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid is CCOC(=O)c1cn(-c2cccc(B(O)O)c2)c2ncccc2c1=O.
What is the InChIKey of [3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid?
The InChIKey is YMVFANMSFGZNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BN2O5/c1-2-25-17(22)14-10-20(12-6-3-5-11(9-12)18(23)24)16-13(15(14)21)7-4-8-19-16/h3-10,23-24H,2H2,1H3.
What are the key properties of [3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid?
[3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid has a molecular weight of 338.13 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethoxycarbonyl-4-oxo-1,8-naphthyridin-1-yl)phenyl]boronic acid is sourced from PubChem (CID 10315049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).