[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C17H11BrClNO4 — CID 30928179

IUPAC[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H11BrClNO4/c18-15-7-5-13(23-15)6-8-17(21)22-10-16-20-9-14(24-16)11-1-3-12(19)4-2-11/h1-9H,10H2/b8-6+
InChIKeyPHNWGXSLLXAVNW-SOFGYWHQSA-N
MW408.64 g/mol
LogP5.11
Rot. Bonds5

About [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 30928179) has the molecular formula C17H11BrClNO4 and a molecular weight of 408.64 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID30928179
Molecular FormulaC17H11BrClNO4
Molecular Weight408.64 g/mol
Exact Mass406.96
IUPAC Name[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCc1ncc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H11BrClNO4/c18-15-7-5-13(23-15)6-8-17(21)22-10-16-20-9-14(24-16)11-1-3-12(19)4-2-11/h1-9H,10H2/b8-6+
InChIKeyPHNWGXSLLXAVNW-SOFGYWHQSA-N
XLogP5.11
TPSA65.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.64
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 30928179) is [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is O=C(/C=C/c1ccc(Br)o1)OCc1ncc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is PHNWGXSLLXAVNW-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H11BrClNO4/c18-15-7-5-13(23-15)6-8-17(21)22-10-16-20-9-14(24-16)11-1-3-12(19)4-2-11/h1-9H,10H2/b8-6+.
What are the key properties of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 408.64 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 30928179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).