2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole

C20H16ClN3O3 — CID 2113079

IUPAC2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2cc(-c3nnc(CCl)o3)c3ccccc3n2)cc1OC
InChIInChI=1S/C20H16ClN3O3/c1-25-17-8-7-12(9-18(17)26-2)16-10-14(20-24-23-19(11-21)27-20)13-5-3-4-6-15(13)22-16/h3-10H,11H2,1-2H3
InChIKeyBYSLZCJOKOYXBP-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.71
Rot. Bonds5

About 2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole

2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole (PubChem CID 2113079) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole
PubChem CID2113079
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2cc(-c3nnc(CCl)o3)c3ccccc3n2)cc1OC
InChIInChI=1S/C20H16ClN3O3/c1-25-17-8-7-12(9-18(17)26-2)16-10-14(20-24-23-19(11-21)27-20)13-5-3-4-6-15(13)22-16/h3-10H,11H2,1-2H3
InChIKeyBYSLZCJOKOYXBP-UHFFFAOYSA-N
XLogP4.71
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4828929
2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole
CID 2114386
N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2420408
2-(chloromethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)-1,3,4-oxadiazole
CID 46944561
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 8820337
N-(4-acetylphenyl)-2-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 155810737
2-(4-butoxy-3-methoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 16769325
2-(chloromethyl)-5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazole
CID 81283796
[2-(3,4-dimethoxyphenyl)quinolin-4-yl] hydrogen carbonate
CID 70367689
(Z)-3-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]prop-2-enenitrile
CID 175253385
2-(chloromethyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 18070785
4-chloro-2-(3-chloro-4-methoxyphenyl)quinoline
CID 18432969

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole (CID 2113079) is 2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole is COc1ccc(-c2cc(-c3nnc(CCl)o3)c3ccccc3n2)cc1OC.
What is the InChIKey of 2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole?
The InChIKey is BYSLZCJOKOYXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-25-17-8-7-12(9-18(17)26-2)16-10-14(20-24-23-19(11-21)27-20)13-5-3-4-6-15(13)22-16/h3-10H,11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole?
2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole has a molecular weight of 381.82 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 2113079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).