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

C23H25NO4 — CID 25222164

IUPAC3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
SMILESCc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H25NO4/c1-16-22(24-21-8-3-2-7-20(21)23(16)25)15-28-19-6-4-5-18(13-19)27-14-17-9-11-26-12-10-17/h2-8,13,17H,9-12,14-15H2,1H3,(H,24,25)
InChIKeyVHPSMRQSPACDNY-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.22
Rot. Bonds6

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

3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one (PubChem CID 25222164) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
PubChem CID25222164
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
SMILESCc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H25NO4/c1-16-22(24-21-8-3-2-7-20(21)23(16)25)15-28-19-6-4-5-18(13-19)27-14-17-9-11-26-12-10-17/h2-8,13,17H,9-12,14-15H2,1H3,(H,24,25)
InChIKeyVHPSMRQSPACDNY-UHFFFAOYSA-N
XLogP4.22
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one (CID 25222164) is 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one is Cc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
The InChIKey is VHPSMRQSPACDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16-22(24-21-8-3-2-7-20(21)23(16)25)15-28-19-6-4-5-18(13-19)27-14-17-9-11-26-12-10-17/h2-8,13,17H,9-12,14-15H2,1H3,(H,24,25).
What are the key properties of 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one has a molecular weight of 379.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 25222164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).