4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole

C12H14BrNO3 — CID 54125846

IUPAC4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2C(C)=NOC2OC)cc1Br
InChIInChI=1S/C12H14BrNO3/c1-7-11(12(16-3)17-14-7)8-4-5-10(15-2)9(13)6-8/h4-6,11-12H,1-3H3
InChIKeyNQXAGQPLVMHLKH-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.92
Rot. Bonds3

About 4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole

4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole (PubChem CID 54125846) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole
PubChem CID54125846
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole
SMILESCOc1ccc(C2C(C)=NOC2OC)cc1Br
InChIInChI=1S/C12H14BrNO3/c1-7-11(12(16-3)17-14-7)8-4-5-10(15-2)9(13)6-8/h4-6,11-12H,1-3H3
InChIKeyNQXAGQPLVMHLKH-UHFFFAOYSA-N
XLogP2.92
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole (CID 54125846) is 4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole is COc1ccc(C2C(C)=NOC2OC)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole?
The InChIKey is NQXAGQPLVMHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-7-11(12(16-3)17-14-7)8-4-5-10(15-2)9(13)6-8/h4-6,11-12H,1-3H3.
What are the key properties of 4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole?
4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole has a molecular weight of 300.15 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)-5-methoxy-3-methyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 54125846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).