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

C25H29NO4 — CID 57392772

IUPAC2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one
SMILESCC(C)c1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C25H29NO4/c1-17(2)24-23(26-22-9-4-3-8-21(22)25(24)27)16-30-20-7-5-6-19(14-20)29-15-18-10-12-28-13-11-18/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H,26,27)
InChIKeyWFVDJYFAPWNVFQ-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.04
Rot. Bonds7

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

2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one (PubChem CID 57392772) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one
PubChem CID57392772
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one
SMILESCC(C)c1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc2c1=O
InChIInChI=1S/C25H29NO4/c1-17(2)24-23(26-22-9-4-3-8-21(22)25(24)27)16-30-20-7-5-6-19(14-20)29-15-18-10-12-28-13-11-18/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H,26,27)
InChIKeyWFVDJYFAPWNVFQ-UHFFFAOYSA-N
XLogP5.04
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one?
The IUPAC name of 2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one (CID 57392772) is 2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one?
The canonical SMILES for 2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one is CC(C)c1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one?
The InChIKey is WFVDJYFAPWNVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-17(2)24-23(26-22-9-4-3-8-21(22)25(24)27)16-30-20-7-5-6-19(14-20)29-15-18-10-12-28-13-11-18/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H,26,27).
What are the key properties of 2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one?
2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one has a molecular weight of 407.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one is sourced from PubChem (CID 57392772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).