[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate

C18H16BrNO4 — CID 12026135

IUPAC[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
SMILESCOc1ccc(C2=NOC(COC(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C18H16BrNO4/c1-22-15-8-4-12(5-9-15)17-10-16(24-20-17)11-23-18(21)13-2-6-14(19)7-3-13/h2-9,16H,10-11H2,1H3
InChIKeyXACSIOQBCNHGKG-UHFFFAOYSA-N
MW390.23 g/mol
LogP3.81
Rot. Bonds5

About [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate

[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate (PubChem CID 12026135) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
PubChem CID12026135
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
SMILESCOc1ccc(C2=NOC(COC(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C18H16BrNO4/c1-22-15-8-4-12(5-9-15)17-10-16(24-20-17)11-23-18(21)13-2-6-14(19)7-3-13/h2-9,16H,10-11H2,1H3
InChIKeyXACSIOQBCNHGKG-UHFFFAOYSA-N
XLogP3.81
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The IUPAC name of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate (CID 12026135) is [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The canonical SMILES for [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate is COc1ccc(C2=NOC(COC(=O)c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The InChIKey is XACSIOQBCNHGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-22-15-8-4-12(5-9-15)17-10-16(24-20-17)11-23-18(21)13-2-6-14(19)7-3-13/h2-9,16H,10-11H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate has a molecular weight of 390.23 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 12026135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).