3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one

C27H24ClNO4 — CID 18727411

IUPAC3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1c(Cl)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H24ClNO4/c1-18(30)19(2)33-27-21(7-5-8-25(27)28)16-31-23-12-14-24(15-13-23)32-17-22-11-10-20-6-3-4-9-26(20)29-22/h3-15,19H,16-17H2,1-2H3
InChIKeyDXXWVOSPBVYJOW-UHFFFAOYSA-N
MW461.95 g/mol
LogP6.40
Rot. Bonds9

About 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one

3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one (PubChem CID 18727411) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one.

Molecular Properties

Compound Name3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one
PubChem CID18727411
Molecular FormulaC27H24ClNO4
Molecular Weight461.95 g/mol
Exact Mass461.14
IUPAC Name3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one
SMILESCC(=O)C(C)Oc1c(Cl)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H24ClNO4/c1-18(30)19(2)33-27-21(7-5-8-25(27)28)16-31-23-12-14-24(15-13-23)32-17-22-11-10-20-6-3-4-9-26(20)29-22/h3-15,19H,16-17H2,1-2H3
InChIKeyDXXWVOSPBVYJOW-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-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one with MolForge

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Related Compounds

2-{[3-Chloro-4-(quinolin-2-ylmethoxy)-phenyl]-cyclohexyl-methoxyimino}-propionic acid
CID 10600308
(1E,4E)-1-[2-(3-chlorophenoxy)quinolin-3-yl]-5-(2,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 145974122
Methyl 2-[4-(6-chloroquinolin-2-yl)oxyphenoxy]propanoate
CID 12882385
Ethyl 2-[4-[6-chloro-2-(trifluoromethyl)quinolin-4-yl]oxyphenoxy]propanoate
CID 13472710
2-[2-Chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid
CID 21014258
2-[2,4-Dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetic acid
CID 22241400
2-[2,4-Dichloro-6-[[3-[(6-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]acetonitrile
CID 22241527
5-[2-Chloro-6-[[4-[(8-fluoroquinolin-2-yl)methoxy]phenoxy]methyl]phenoxy]pentanoic acid
CID 57129964
3-Chloro-4'-(quinolin-2-ylmethoxy)biphenyl-2-yl trifluoromethanesulfonate
CID 86657542
5-[3-Chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
CID 44594616
8-[2-(2-Chloro-4-methylphenoxy)ethoxy]-2-methylquinoline
CID 2182910
8-[3-(2-Chloro-6-methylphenoxy)propoxy]quinoline
CID 2284673

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one?
The IUPAC name of 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one (CID 18727411) is 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one.
What is the SMILES notation for 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one?
The canonical SMILES for 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one is CC(=O)C(C)Oc1c(Cl)cccc1COc1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one?
The InChIKey is DXXWVOSPBVYJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4/c1-18(30)19(2)33-27-21(7-5-8-25(27)28)16-31-23-12-14-24(15-13-23)32-17-22-11-10-20-6-3-4-9-26(20)29-22/h3-15,19H,16-17H2,1-2H3.
What are the key properties of 3-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one?
3-[2-chloro-6-[[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-[2-chloro-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one is sourced from PubChem (CID 18727411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).