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

C27H24ClNO4 — CID 18727408

IUPAC3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H24ClNO4/c1-18(30)19(2)33-27-21(8-5-11-25(27)28)16-31-23-9-6-10-24(15-23)32-17-22-14-13-20-7-3-4-12-26(20)29-22/h3-15,19H,16-17H2,1-2H3
InChIKeySAPJPIRTASXDFL-UHFFFAOYSA-N
MW461.95 g/mol
LogP6.40
Rot. Bonds9

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

3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one (PubChem CID 18727408) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one.

Molecular Properties

Compound Name3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one
PubChem CID18727408
Molecular FormulaC27H24ClNO4
Molecular Weight461.95 g/mol
Exact Mass461.14
IUPAC Name3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H24ClNO4/c1-18(30)19(2)33-27-21(8-5-11-25(27)28)16-31-23-9-6-10-24(15-23)32-17-22-14-13-20-7-3-4-12-26(20)29-22/h3-15,19H,16-17H2,1-2H3
InChIKeySAPJPIRTASXDFL-UHFFFAOYSA-N
XLogP6.40
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
3-[7-[(7-Chloroquinolin-2-yl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 71460816
(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-(3-chlorophenoxy)quinolin-3-yl]-5-(2,4,6-trimethoxyphenyl)penta-1,4-dien-3-one
CID 145976499
2-[2-Chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid
CID 21014258

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one?
The IUPAC name of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one (CID 18727408) is 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one.
What is the SMILES notation for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one?
The canonical SMILES for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one is CC(=O)C(C)Oc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one?
The InChIKey is SAPJPIRTASXDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4/c1-18(30)19(2)33-27-21(8-5-11-25(27)28)16-31-23-9-6-10-24(15-23)32-17-22-14-13-20-7-3-4-12-26(20)29-22/h3-15,19H,16-17H2,1-2H3.
What are the key properties of 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one?
3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one has a molecular weight of 461.95 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one is sourced from PubChem (CID 18727408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).