2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C20H15Cl2N3O2 — CID 38827604

IUPAC2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(COc3c(Cl)cc(Cl)c4ccc(C)nc34)o2)cc1
InChIInChI=1S/C20H15Cl2N3O2/c1-11-3-6-13(7-4-11)20-25-24-17(27-20)10-26-19-16(22)9-15(21)14-8-5-12(2)23-18(14)19/h3-9H,10H2,1-2H3
InChIKeyPZBCKHPPRCWTHJ-UHFFFAOYSA-N
MW400.27 g/mol
LogP5.79
Rot. Bonds4

About 2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 38827604) has the molecular formula C20H15Cl2N3O2 and a molecular weight of 400.27 g/mol. Its IUPAC name is 2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID38827604
Molecular FormulaC20H15Cl2N3O2
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(COc3c(Cl)cc(Cl)c4ccc(C)nc34)o2)cc1
InChIInChI=1S/C20H15Cl2N3O2/c1-11-3-6-13(7-4-11)20-25-24-17(27-20)10-26-19-16(22)9-15(21)14-8-5-12(2)23-18(14)19/h3-9H,10H2,1-2H3
InChIKeyPZBCKHPPRCWTHJ-UHFFFAOYSA-N
XLogP5.79
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 38827604) is 2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(COc3c(Cl)cc(Cl)c4ccc(C)nc34)o2)cc1.
What is the InChIKey of 2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is PZBCKHPPRCWTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O2/c1-11-3-6-13(7-4-11)20-25-24-17(27-20)10-26-19-16(22)9-15(21)14-8-5-12(2)23-18(14)19/h3-9H,10H2,1-2H3.
What are the key properties of 2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 400.27 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 38827604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).