[3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate

C17H21NO5 — CID 162888256

IUPAC[3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate
SMILESCOc1c(CC(OC(C)=O)C(C)O)c(=O)n(C)c2ccccc12
InChIInChI=1S/C17H21NO5/c1-10(19)15(23-11(2)20)9-13-16(22-4)12-7-5-6-8-14(12)18(3)17(13)21/h5-8,10,15,19H,9H2,1-4H3
InChIKeyBFLBNGMXMRCXAG-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.40
Rot. Bonds5

About [3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate

[3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate (PubChem CID 162888256) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate.

Molecular Properties

Compound Name[3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate
PubChem CID162888256
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate
SMILESCOc1c(CC(OC(C)=O)C(C)O)c(=O)n(C)c2ccccc12
InChIInChI=1S/C17H21NO5/c1-10(19)15(23-11(2)20)9-13-16(22-4)12-7-5-6-8-14(12)18(3)17(13)21/h5-8,10,15,19H,9H2,1-4H3
InChIKeyBFLBNGMXMRCXAG-UHFFFAOYSA-N
XLogP1.40
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate?
The IUPAC name of [3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate (CID 162888256) is [3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate.
What is the SMILES notation for [3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate?
The canonical SMILES for [3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate is COc1c(CC(OC(C)=O)C(C)O)c(=O)n(C)c2ccccc12.
What is the InChIKey of [3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate?
The InChIKey is BFLBNGMXMRCXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-10(19)15(23-11(2)20)9-13-16(22-4)12-7-5-6-8-14(12)18(3)17(13)21/h5-8,10,15,19H,9H2,1-4H3.
What are the key properties of [3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate?
[3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate has a molecular weight of 319.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)butan-2-yl] acetate is sourced from PubChem (CID 162888256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).