(3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate

C20H14BrN3O3 — CID 31453146

IUPAC(3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate
SMILESCc1noc(COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)n1
InChIInChI=1S/C20H14BrN3O3/c1-12-22-19(27-24-12)11-26-20(25)16-10-18(13-5-3-2-4-6-13)23-17-8-7-14(21)9-15(16)17/h2-10H,11H2,1H3
InChIKeyBIZVKHKGSXAYDV-UHFFFAOYSA-N
MW424.25 g/mol
LogP4.71
Rot. Bonds4

About (3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate (PubChem CID 31453146) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate
PubChem CID31453146
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC Name(3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate
SMILESCc1noc(COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)n1
InChIInChI=1S/C20H14BrN3O3/c1-12-22-19(27-24-12)11-26-20(25)16-10-18(13-5-3-2-4-6-13)23-17-8-7-14(21)9-15(16)17/h2-10H,11H2,1H3
InChIKeyBIZVKHKGSXAYDV-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

ethyl 6-hydroxy-2-phenylquinoline-4-carboxylate
CID 67204819
[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 98105191
6-bromo-2-phenylquinoline-4-carboxylate
CID 6974957
octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 3752025
ethyl 6-bromo-2-(furan-2-yl)quinoline-4-carboxylate
CID 1379341
naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3939151
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55539659
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35834578
methyl 6-bromo-2-pyridin-4-ylquinoline-4-carboxylate
CID 17255626
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate
CID 31047257
(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
CID 2404179
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 6-bromo-2-phenylquinoline-4-carboxylate
CID 4038913

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate?
The IUPAC name of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate (CID 31453146) is (3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate?
The canonical SMILES for (3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate is Cc1noc(COC(=O)c2cc(-c3ccccc3)nc3ccc(Br)cc23)n1.
What is the InChIKey of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate?
The InChIKey is BIZVKHKGSXAYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O3/c1-12-22-19(27-24-12)11-26-20(25)16-10-18(13-5-3-2-4-6-13)23-17-8-7-14(21)9-15(16)17/h2-10H,11H2,1H3.
What are the key properties of (3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate?
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-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 (3-methyl-1,2,4-oxadiazol-5-yl)methyl 6-bromo-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 31453146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).