3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one

C27H24ClNO4 — CID 18727418

IUPAC3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccc(Cl)cc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H24ClNO4/c1-18(30)19(2)33-27-14-8-22(28)15-21(27)16-31-24-10-12-25(13-11-24)32-17-23-9-7-20-5-3-4-6-26(20)29-23/h3-15,19H,16-17H2,1-2H3
InChIKeyXSIQZAKEDMLNGR-UHFFFAOYSA-N
MW461.95 g/mol
LogP6.40
Rot. Bonds9

About 3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one

3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one (PubChem CID 18727418) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is 3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one.

Molecular Properties

Compound Name3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one
PubChem CID18727418
Molecular FormulaC27H24ClNO4
Molecular Weight461.95 g/mol
Exact Mass461.14
IUPAC Name3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1ccc(Cl)cc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H24ClNO4/c1-18(30)19(2)33-27-14-8-22(28)15-21(27)16-31-24-10-12-25(13-11-24)32-17-23-9-7-20-5-3-4-6-26(20)29-23/h3-15,19H,16-17H2,1-2H3
InChIKeyXSIQZAKEDMLNGR-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-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one with MolForge

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Related Compounds

2-[4-chloro-2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propane-1,1-diol
CID 142083985
3-[2-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenoxy]butan-2-one
CID 59117219
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
N-(benzenesulfonyl)-3-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzamide;3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one;2-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]-2-phenylacetic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;5-methyl-3-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]hexan-2-one
CID 90928088
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
2-[[4-[[2-(chloromethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 14650385
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
1-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one
CID 59117230
[3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate
CID 57179399
methyl 2-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 19087804
2-[(4-chloro-3-fluorophenoxy)methyl]quinoline
CID 82727045
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one?
The IUPAC name of 3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one (CID 18727418) is 3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one.
What is the SMILES notation for 3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one?
The canonical SMILES for 3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one is CC(=O)C(C)Oc1ccc(Cl)cc1COc1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one?
The InChIKey is XSIQZAKEDMLNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4/c1-18(30)19(2)33-27-14-8-22(28)15-21(27)16-31-24-10-12-25(13-11-24)32-17-23-9-7-20-5-3-4-6-26(20)29-23/h3-15,19H,16-17H2,1-2H3.
What are the key properties of 3-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one?
3-[4-chloro-2-[[4-(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-[4-chloro-2-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one is sourced from PubChem (CID 18727418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).