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

C17H13BrClNO3 — CID 3345891

IUPAC[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
SMILESO=C(OCC1CC(c2ccc(Cl)cc2)=NO1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrClNO3/c18-13-5-1-12(2-6-13)17(21)22-10-15-9-16(20-23-15)11-3-7-14(19)8-4-11/h1-8,15H,9-10H2
InChIKeyOTDPPRLDJATCKO-UHFFFAOYSA-N
MW394.65 g/mol
LogP4.45
Rot. Bonds4

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

[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate (PubChem CID 3345891) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
PubChem CID3345891
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
SMILESO=C(OCC1CC(c2ccc(Cl)cc2)=NO1)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrClNO3/c18-13-5-1-12(2-6-13)17(21)22-10-15-9-16(20-23-15)11-3-7-14(19)8-4-11/h1-8,15H,9-10H2
InChIKeyOTDPPRLDJATCKO-UHFFFAOYSA-N
XLogP4.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The IUPAC name of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate (CID 3345891) is [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate is O=C(OCC1CC(c2ccc(Cl)cc2)=NO1)c1ccc(Br)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
The InChIKey is OTDPPRLDJATCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO3/c18-13-5-1-12(2-6-13)17(21)22-10-15-9-16(20-23-15)11-3-7-14(19)8-4-11/h1-8,15H,9-10H2.
What are the key properties of [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate?
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate has a molecular weight of 394.65 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 3345891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).