3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide

C21H21ClN2O5 — CID 42923385

About 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide (PubChem CID 42923385) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide.

Molecular Properties

• Compound Name: 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide
• PubChem CID: 42923385
• Molecular Formula: C21H21ClN2O5
• Molecular Weight: 416.86 g/mol
• Exact Mass: 416.11
• IUPAC Name: 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide
• SMILES: CCOc1cc2c(cc1NC(=O)CCn1c(=O)oc3cc(Cl)ccc31)OC(C)C2
• InChI: InChI=1S/C21H21ClN2O5/c1-3-27-18-9-13-8-12(2)28-17(13)11-15(18)23-20(25)6-7-24-16-5-4-14(22)10-19(16)29-21(24)26/h4-5,9-12H,3,6-8H2,1-2H3,(H,23,25)
• InChIKey: VIACCGVLIVHJBD-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.86
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide?

The IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide (CID 42923385) is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide.

What is the SMILES notation for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide?

The canonical SMILES for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide is CCOc1cc2c(cc1NC(=O)CCn1c(=O)oc3cc(Cl)ccc31)OC(C)C2.

What is the InChIKey of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide?

The InChIKey is VIACCGVLIVHJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-3-27-18-9-13-8-12(2)28-17(13)11-15(18)23-20(25)6-7-24-16-5-4-14(22)10-19(16)29-21(24)26/h4-5,9-12H,3,6-8H2,1-2H3,(H,23,25).

What are the key properties of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide?

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide has a molecular weight of 416.86 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanamide is sourced from PubChem (CID 42923385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).