[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate

C19H18BrClN2O6 — CID 29380115

About [5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate

[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate (PubChem CID 29380115) has the molecular formula C19H18BrClN2O6 and a molecular weight of 485.72 g/mol. Its IUPAC name is [5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate.

Molecular Properties

• Compound Name: [5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate
• PubChem CID: 29380115
• Molecular Formula: C19H18BrClN2O6
• Molecular Weight: 485.72 g/mol
• Exact Mass: 484.00
• IUPAC Name: [5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate
• SMILES: CCCOc1c(Cl)cc(C(=O)OCc2nnc(-c3ccc(Br)o3)o2)cc1OCC
• InChI: InChI=1S/C19H18BrClN2O6/c1-3-7-26-17-12(21)8-11(9-14(17)25-4-2)19(24)27-10-16-22-23-18(29-16)13-5-6-15(20)28-13/h5-6,8-9H,3-4,7,10H2,1-2H3
• InChIKey: WFGMANZFIXSPIL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 96.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.72
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate?

The IUPAC name of [5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate (CID 29380115) is [5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate.

What is the SMILES notation for [5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate?

The canonical SMILES for [5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OCc2nnc(-c3ccc(Br)o3)o2)cc1OCC.

What is the InChIKey of [5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate?

The InChIKey is WFGMANZFIXSPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2O6/c1-3-7-26-17-12(21)8-11(9-14(17)25-4-2)19(24)27-10-16-22-23-18(29-16)13-5-6-15(20)28-13/h5-6,8-9H,3-4,7,10H2,1-2H3.

What are the key properties of [5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate?

[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate has a molecular weight of 485.72 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-5-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 29380115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).