[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate

C20H14BrN3O3 — CID 2484445

IUPAC[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCc2nnc(-c3ccccc3Br)o2)c2ccccc2n1
InChIInChI=1S/C20H14BrN3O3/c1-12-10-15(13-6-3-5-9-17(13)22-12)20(25)26-11-18-23-24-19(27-18)14-7-2-4-8-16(14)21/h2-10H,11H2,1H3
InChIKeyJJQQGOFYIXTRQO-UHFFFAOYSA-N
MW424.25 g/mol
LogP4.71
Rot. Bonds4

About [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate (PubChem CID 2484445) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate
PubChem CID2484445
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC Name[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCc2nnc(-c3ccccc3Br)o2)c2ccccc2n1
InChIInChI=1S/C20H14BrN3O3/c1-12-10-15(13-6-3-5-9-17(13)22-12)20(25)26-11-18-23-24-19(27-18)14-7-2-4-8-16(14)21/h2-10H,11H2,1H3
InChIKeyJJQQGOFYIXTRQO-UHFFFAOYSA-N
XLogP4.71
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
CID 2516937
benzyl 2-methylquinoline-4-carboxylate
CID 804130
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate
CID 4829023
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972831
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2647320
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-propan-2-ylquinoline-4-carboxylate
CID 18199717
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate
CID 2514905
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 16527478
(2-phenyl-1,3-oxazol-4-yl)methyl 2-methylquinoline-4-carboxylate
CID 16508797
(2,6-dichlorophenyl)methyl 2-methylquinoline-4-carboxylate
CID 2432200
ethyl 5-(2-methylquinolin-4-yl)-1,3,4-oxadiazole-2-carboxylate
CID 115586995
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
CID 35779220

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate?
The IUPAC name of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate (CID 2484445) is [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate?
The canonical SMILES for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCc2nnc(-c3ccccc3Br)o2)c2ccccc2n1.
What is the InChIKey of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate?
The InChIKey is JJQQGOFYIXTRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O3/c1-12-10-15(13-6-3-5-9-17(13)22-12)20(25)26-11-18-23-24-19(27-18)14-7-2-4-8-16(14)21/h2-10H,11H2,1H3.
What are the key properties of [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate?
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate has a molecular weight of 424.25 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2484445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).