ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one

C26H33NO5 — CID 143781935

IUPACethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
SMILESCC.COc1ccc2[nH]c(COc3cccc(OCC4CCOCC4)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H27NO5.C2H6/c1-16-23(25-22-7-6-18(27-2)13-21(22)24(16)26)15-30-20-5-3-4-19(12-20)29-14-17-8-10-28-11-9-17;1-2/h3-7,12-13,17H,8-11,14-15H2,1-2H3,(H,25,26);1-2H3
InChIKeyOYBBRXHUUOCBPX-UHFFFAOYSA-N
MW439.55 g/mol
LogP5.26
Rot. Bonds7

About ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one

ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one (PubChem CID 143781935) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Nameethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
PubChem CID143781935
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Nameethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
SMILESCC.COc1ccc2[nH]c(COc3cccc(OCC4CCOCC4)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H27NO5.C2H6/c1-16-23(25-22-7-6-18(27-2)13-21(22)24(16)26)15-30-20-5-3-4-19(12-20)29-14-17-8-10-28-11-9-17;1-2/h3-7,12-13,17H,8-11,14-15H2,1-2H3,(H,25,26);1-2H3
InChIKeyOYBBRXHUUOCBPX-UHFFFAOYSA-N
XLogP5.26
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
The IUPAC name of ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one (CID 143781935) is ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one.
What is the SMILES notation for ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
The canonical SMILES for ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one is CC.COc1ccc2[nH]c(COc3cccc(OCC4CCOCC4)c3)c(C)c(=O)c2c1.
What is the InChIKey of ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
The InChIKey is OYBBRXHUUOCBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5.C2H6/c1-16-23(25-22-7-6-18(27-2)13-21(22)24(16)26)15-30-20-5-3-4-19(12-20)29-14-17-8-10-28-11-9-17;1-2/h3-7,12-13,17H,8-11,14-15H2,1-2H3,(H,25,26);1-2H3.
What are the key properties of ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one has a molecular weight of 439.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 143781935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).