[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

C21H20ClNO6 — CID 8564710

About [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate

[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 8564710) has the molecular formula C21H20ClNO6 and a molecular weight of 417.85 g/mol. Its IUPAC name is [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
• PubChem CID: 8564710
• Molecular Formula: C21H20ClNO6
• Molecular Weight: 417.85 g/mol
• Exact Mass: 417.10
• IUPAC Name: [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCc2cc(-c3ccco3)on2)cc(Cl)c1OC(C)C
• InChI: InChI=1S/C21H20ClNO6/c1-13(2)28-21-16(22)9-14(10-19(21)25-3)6-7-20(24)27-12-15-11-18(29-23-15)17-5-4-8-26-17/h4-11,13H,12H2,1-3H3/b7-6+
• InChIKey: ARHIYNNHTRSARD-VOTSOKGWSA-N
• XLogP: 5.14
• TPSA: 83.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.85
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?

The IUPAC name of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate (CID 8564710) is [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate.

What is the SMILES notation for [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?

The canonical SMILES for [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCc2cc(-c3ccco3)on2)cc(Cl)c1OC(C)C.

What is the InChIKey of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?

The InChIKey is ARHIYNNHTRSARD-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H20ClNO6/c1-13(2)28-21-16(22)9-14(10-19(21)25-3)6-7-20(24)27-12-15-11-18(29-23-15)17-5-4-8-26-17/h4-11,13H,12H2,1-3H3/b7-6+.

What are the key properties of [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate?

[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 417.85 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(furan-2-yl)-1,2-oxazol-3-yl]methyl (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 8564710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).