(5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole

C18H14BrNO2 — CID 155344455

IUPAC(5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole
SMILESC#Cc1ccc(Oc2cc([C@H]3CC(Br)=NO3)ccc2C)cc1
InChIInChI=1S/C18H14BrNO2/c1-3-13-5-8-15(9-6-13)21-16-10-14(7-4-12(16)2)17-11-18(19)20-22-17/h1,4-10,17H,11H2,2H3/t17-/m1/s1
InChIKeyAPPVXGHOASREHF-QGZVFWFLSA-N
MW356.22 g/mol
LogP4.94
Rot. Bonds3

About (5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole

(5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 155344455) has the molecular formula C18H14BrNO2 and a molecular weight of 356.22 g/mol. Its IUPAC name is (5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole
PubChem CID155344455
Molecular FormulaC18H14BrNO2
Molecular Weight356.22 g/mol
Exact Mass355.02
IUPAC Name(5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole
SMILESC#Cc1ccc(Oc2cc([C@H]3CC(Br)=NO3)ccc2C)cc1
InChIInChI=1S/C18H14BrNO2/c1-3-13-5-8-15(9-6-13)21-16-10-14(7-4-12(16)2)17-11-18(19)20-22-17/h1,4-10,17H,11H2,2H3/t17-/m1/s1
InChIKeyAPPVXGHOASREHF-QGZVFWFLSA-N
XLogP4.94
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole (CID 155344455) is (5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole is C#Cc1ccc(Oc2cc([C@H]3CC(Br)=NO3)ccc2C)cc1.
What is the InChIKey of (5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is APPVXGHOASREHF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14BrNO2/c1-3-13-5-8-15(9-6-13)21-16-10-14(7-4-12(16)2)17-11-18(19)20-22-17/h1,4-10,17H,11H2,2H3/t17-/m1/s1.
What are the key properties of (5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole?
(5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 356.22 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-bromo-5-[3-(4-ethynylphenoxy)-4-methylphenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155344455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).