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

C22H23ClN2O5 — CID 39969239

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

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide (PubChem CID 39969239) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide
• PubChem CID: 39969239
• Molecular Formula: C22H23ClN2O5
• Molecular Weight: 430.89 g/mol
• Exact Mass: 430.13
• IUPAC Name: 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide
• SMILES: CCOc1cc2c(cc1CNC(=O)CCn1c(=O)oc3cc(Cl)ccc31)O[C@@H](C)C2
• InChI: InChI=1S/C22H23ClN2O5/c1-3-28-18-9-14-8-13(2)29-19(14)10-15(18)12-24-21(26)6-7-25-17-5-4-16(23)11-20(17)30-22(25)27/h4-5,9-11,13H,3,6-8,12H2,1-2H3,(H,24,26)/t13-/m0/s1
• InChIKey: OKYGRZGWFLRMOF-ZDUSSCGKSA-N
• XLogP: 3.68
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.89
LogP ≤ 5	3.68
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-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide?

The IUPAC name of 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide (CID 39969239) is 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide.

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

The canonical SMILES for 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide is CCOc1cc2c(cc1CNC(=O)CCn1c(=O)oc3cc(Cl)ccc31)O[C@@H](C)C2.

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

The InChIKey is OKYGRZGWFLRMOF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-3-28-18-9-14-8-13(2)29-19(14)10-15(18)12-24-21(26)6-7-25-17-5-4-16(23)11-20(17)30-22(25)27/h4-5,9-11,13H,3,6-8,12H2,1-2H3,(H,24,26)/t13-/m0/s1.

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

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide has a molecular weight of 430.89 g/mol, XLogP of 3.68, 7 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-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]propanamide is sourced from PubChem (CID 39969239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).