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

C22H22ClNO4 — CID 57394498

IUPAC3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
SMILESO=c1c(Cl)c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc12
InChIInChI=1S/C22H22ClNO4/c23-21-20(24-19-7-2-1-6-18(19)22(21)25)14-28-17-5-3-4-16(12-17)27-13-15-8-10-26-11-9-15/h1-7,12,15H,8-11,13-14H2,(H,24,25)
InChIKeyTWFAWXIRDXPGBL-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.57
Rot. Bonds6

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

3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one (PubChem CID 57394498) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is 3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
PubChem CID57394498
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
SMILESO=c1c(Cl)c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc12
InChIInChI=1S/C22H22ClNO4/c23-21-20(24-19-7-2-1-6-18(19)22(21)25)14-28-17-5-3-4-16(12-17)27-13-15-8-10-26-11-9-15/h1-7,12,15H,8-11,13-14H2,(H,24,25)
InChIKeyTWFAWXIRDXPGBL-UHFFFAOYSA-N
XLogP4.57
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-Methoxyphenoxy)-1-oxoethyl]amino]benzamide
CID 659792
3-methyl-2-{[3-(tetrahydro-2H-pyran-4-ylmethoxy)phenoxy]methyl}quinolin-4(1H)-one
CID 25222164
3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-4-oxo-1H-quinoline-6-carboxylic acid
CID 57390988
3-methyl-2-[[3-(4,4,4-trifluorobutoxy)phenoxy]methyl]-1H-quinolin-4-one
CID 57392771
2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-yl-1H-quinolin-4-one
CID 57392772
6-fluoro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
CID 57394499
6-chloro-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
CID 57398055
2-[(3-butoxyphenoxy)methyl]-3-methyl-1H-quinolin-4-one
CID 57399710
6-methoxy-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
CID 57399711
2-[[3-(3-methoxy-3-methylbutoxy)phenoxy]methyl]-3-methyl-1H-quinolin-4-one
CID 57401476
6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
CID 57401477
3,6-dimethyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
CID 57403213

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
The IUPAC name of 3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one (CID 57394498) is 3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
The canonical SMILES for 3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one is O=c1c(Cl)c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccccc12.
What is the InChIKey of 3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
The InChIKey is TWFAWXIRDXPGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c23-21-20(24-19-7-2-1-6-18(19)22(21)25)14-28-17-5-3-4-16(12-17)27-13-15-8-10-26-11-9-15/h1-7,12,15H,8-11,13-14H2,(H,24,25).
What are the key properties of 3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one has a molecular weight of 399.87 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 57394498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).