3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid

C24H25NO6 — CID 57390988

IUPAC3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid
SMILESCc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C24H25NO6/c1-15-22(25-21-6-5-17(24(27)28)11-20(21)23(15)26)14-31-19-4-2-3-18(12-19)30-13-16-7-9-29-10-8-16/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,25,26)(H,27,28)
InChIKeyWGONQTBDCORFNL-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.92
Rot. Bonds7

About 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid

3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid (PubChem CID 57390988) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid
PubChem CID57390988
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid
SMILESCc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccc(C(=O)O)cc2c1=O
InChIInChI=1S/C24H25NO6/c1-15-22(25-21-6-5-17(24(27)28)11-20(21)23(15)26)14-31-19-4-2-3-18(12-19)30-13-16-7-9-29-10-8-16/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,25,26)(H,27,28)
InChIKeyWGONQTBDCORFNL-UHFFFAOYSA-N
XLogP3.92
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid?
The IUPAC name of 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid (CID 57390988) is 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid is Cc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccc(C(=O)O)cc2c1=O.
What is the InChIKey of 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid?
The InChIKey is WGONQTBDCORFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-15-22(25-21-6-5-17(24(27)28)11-20(21)23(15)26)14-31-19-4-2-3-18(12-19)30-13-16-7-9-29-10-8-16/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid?
3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 57390988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).