methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate

C17H16N2O6 — CID 90269438

IUPACmethyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate
SMILESCC#CCOn1c(=O)c(C(=O)NCC(=O)OC)c(O)c2ccccc21
InChIInChI=1S/C17H16N2O6/c1-3-4-9-25-19-12-8-6-5-7-11(12)15(21)14(17(19)23)16(22)18-10-13(20)24-2/h5-8,21H,9-10H2,1-2H3,(H,18,22)
InChIKeyLNOIIESHOPOMOG-UHFFFAOYSA-N
MW344.32 g/mol
LogP0.06
Rot. Bonds5

About methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate

methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate (PubChem CID 90269438) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate
PubChem CID90269438
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namemethyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate
SMILESCC#CCOn1c(=O)c(C(=O)NCC(=O)OC)c(O)c2ccccc21
InChIInChI=1S/C17H16N2O6/c1-3-4-9-25-19-12-8-6-5-7-11(12)15(21)14(17(19)23)16(22)18-10-13(20)24-2/h5-8,21H,9-10H2,1-2H3,(H,18,22)
InChIKeyLNOIIESHOPOMOG-UHFFFAOYSA-N
XLogP0.06
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate (CID 90269438) is methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate is CC#CCOn1c(=O)c(C(=O)NCC(=O)OC)c(O)c2ccccc21.
What is the InChIKey of methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate?
The InChIKey is LNOIIESHOPOMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-3-4-9-25-19-12-8-6-5-7-11(12)15(21)14(17(19)23)16(22)18-10-13(20)24-2/h5-8,21H,9-10H2,1-2H3,(H,18,22).
What are the key properties of methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate?
methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate has a molecular weight of 344.32 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-but-2-ynoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate is sourced from PubChem (CID 90269438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).