2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate

C17H16NO5- — CID 129010643

IUPAC2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate
SMILESCOc1nc2ccccc2cc1C(O)CC#CCOCC(=O)[O-]
InChIInChI=1S/C17H17NO5/c1-22-17-13(10-12-6-2-3-7-14(12)18-17)15(19)8-4-5-9-23-11-16(20)21/h2-3,6-7,10,15,19H,8-9,11H2,1H3,(H,20,21)/p-1
InChIKeyWLZLZHXCGKRIFE-UHFFFAOYSA-M
MW314.32 g/mol
LogP0.44
Rot. Bonds6

About 2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate

2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate (PubChem CID 129010643) has the molecular formula C17H16NO5- and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate.

Molecular Properties

Compound Name2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate
PubChem CID129010643
Molecular FormulaC17H16NO5-
Molecular Weight314.32 g/mol
Exact Mass314.10
IUPAC Name2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate
SMILESCOc1nc2ccccc2cc1C(O)CC#CCOCC(=O)[O-]
InChIInChI=1S/C17H17NO5/c1-22-17-13(10-12-6-2-3-7-14(12)18-17)15(19)8-4-5-9-23-11-16(20)21/h2-3,6-7,10,15,19H,8-9,11H2,1H3,(H,20,21)/p-1
InChIKeyWLZLZHXCGKRIFE-UHFFFAOYSA-M
XLogP0.44
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate?
The IUPAC name of 2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate (CID 129010643) is 2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate.
What is the SMILES notation for 2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate?
The canonical SMILES for 2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate is COc1nc2ccccc2cc1C(O)CC#CCOCC(=O)[O-].
What is the InChIKey of 2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate?
The InChIKey is WLZLZHXCGKRIFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO5/c1-22-17-13(10-12-6-2-3-7-14(12)18-17)15(19)8-4-5-9-23-11-16(20)21/h2-3,6-7,10,15,19H,8-9,11H2,1H3,(H,20,21)/p-1.
What are the key properties of 2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate?
2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate has a molecular weight of 314.32 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-5-(2-methoxyquinolin-3-yl)pent-2-ynoxy]acetate is sourced from PubChem (CID 129010643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).