1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one

C26H22ClNO4 — CID 18727373

IUPAC1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one
SMILESCC(=O)COc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H22ClNO4/c1-18(29)15-32-26-20(7-4-10-24(26)27)16-30-22-8-5-9-23(14-22)31-17-21-13-12-19-6-2-3-11-25(19)28-21/h2-14H,15-17H2,1H3
InChIKeyAETGETYYHVHHPS-UHFFFAOYSA-N
MW447.92 g/mol
LogP6.01
Rot. Bonds9

About 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one

1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one (PubChem CID 18727373) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one
PubChem CID18727373
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one
SMILESCC(=O)COc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H22ClNO4/c1-18(29)15-32-26-20(7-4-10-24(26)27)16-30-22-8-5-9-23(14-22)31-17-21-13-12-19-6-2-3-11-25(19)28-21/h2-14H,15-17H2,1H3
InChIKeyAETGETYYHVHHPS-UHFFFAOYSA-N
XLogP6.01
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one with MolForge

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Related Compounds

2-[[3-(2-Methylbutoxy)phenoxy]methyl]quinoline
CID 168277662
2-[(3-Butan-2-yloxyphenoxy)methyl]quinoline
CID 168288290
2-{[3-Chloro-4-(quinolin-2-ylmethoxy)-phenyl]-cyclohexyl-methoxyimino}-propionic acid
CID 10600308
2-(3-Butoxy-phenoxymethyl)-quinoline
CID 14650340
6-Chloro-4-oxo-5-[4-(quinolin-2-ylmethoxy)-benzyloxy]-chroman-2-carboxylic acid
CID 44292186
2-[(3-Propoxyphenoxy)methyl]quinoline
CID 168280068
2-[(3-Pentoxyphenoxy)methyl]quinoline
CID 168270223
2-[(3-Propan-2-yloxyphenoxy)methyl]quinoline
CID 168282868
7-(2-Chloro-8-methoxyquinolin-4-yloxy)-4-methyl-2h-chromen-2-one
CID 76324128
(1E,4E)-1-[2-(3-chlorophenoxy)quinolin-3-yl]-5-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 145964721
(1E,4E)-1-(2-chloroquinolin-3-yl)-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one
CID 145968013
(1E,4E)-1-(2-chloroquinolin-3-yl)-5-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 145969409

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one?
The IUPAC name of 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one (CID 18727373) is 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one.
What is the SMILES notation for 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one?
The canonical SMILES for 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one is CC(=O)COc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one?
The InChIKey is AETGETYYHVHHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-18(29)15-32-26-20(7-4-10-24(26)27)16-30-22-8-5-9-23(14-22)31-17-21-13-12-19-6-2-3-11-25(19)28-21/h2-14H,15-17H2,1H3.
What are the key properties of 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one?
1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one has a molecular weight of 447.92 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one is sourced from PubChem (CID 18727373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).