3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole

C19H12BrClN2O2 — CID 167836223

IUPAC3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole
SMILESClc1ccccc1-c1cc(COc2c(Br)cnc3ccccc23)no1
InChIInChI=1S/C19H12BrClN2O2/c20-15-10-22-17-8-4-2-6-14(17)19(15)24-11-12-9-18(25-23-12)13-5-1-3-7-16(13)21/h1-10H,11H2
InChIKeyCOTBRFSWBVDTRP-UHFFFAOYSA-N
MW415.67 g/mol
LogP5.88
Rot. Bonds4

About 3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole

3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole (PubChem CID 167836223) has the molecular formula C19H12BrClN2O2 and a molecular weight of 415.67 g/mol. Its IUPAC name is 3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole
PubChem CID167836223
Molecular FormulaC19H12BrClN2O2
Molecular Weight415.67 g/mol
Exact Mass413.98
IUPAC Name3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole
SMILESClc1ccccc1-c1cc(COc2c(Br)cnc3ccccc23)no1
InChIInChI=1S/C19H12BrClN2O2/c20-15-10-22-17-8-4-2-6-14(17)19(15)24-11-12-9-18(25-23-12)13-5-1-3-7-16(13)21/h1-10H,11H2
InChIKeyCOTBRFSWBVDTRP-UHFFFAOYSA-N
XLogP5.88
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.67
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole?
The IUPAC name of 3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole (CID 167836223) is 3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole.
What is the SMILES notation for 3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole?
The canonical SMILES for 3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole is Clc1ccccc1-c1cc(COc2c(Br)cnc3ccccc23)no1.
What is the InChIKey of 3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole?
The InChIKey is COTBRFSWBVDTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN2O2/c20-15-10-22-17-8-4-2-6-14(17)19(15)24-11-12-9-18(25-23-12)13-5-1-3-7-16(13)21/h1-10H,11H2.
What are the key properties of 3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole?
3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole has a molecular weight of 415.67 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromoquinolin-4-yl)oxymethyl]-5-(2-chlorophenyl)-1,2-oxazole is sourced from PubChem (CID 167836223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).