2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid

C33H31NO6 — CID 139909368

About 2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid

2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 139909368) has the molecular formula C33H31NO6 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 139909368
• Molecular Formula: C33H31NO6
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.22
• IUPAC Name: 2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: O=C(OC(Cc1ccccc1)(Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C33H31NO6/c35-31(27-11-5-2-6-12-27)40-33(32(36)37,23-25-9-3-1-4-10-25)24-26-15-17-28(18-16-26)38-21-19-34-20-22-39-30-14-8-7-13-29(30)34/h1-18H,19-24H2,(H,36,37)
• InChIKey: WJERTYMKUFENHI-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid (CID 139909368) is 2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid is O=C(OC(Cc1ccccc1)(Cc1ccc(OCCN2CCOc3ccccc32)cc1)C(=O)O)c1ccccc1.

What is the InChIKey of 2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is WJERTYMKUFENHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO6/c35-31(27-11-5-2-6-12-27)40-33(32(36)37,23-25-9-3-1-4-10-25)24-26-15-17-28(18-16-26)38-21-19-34-20-22-39-30-14-8-7-13-29(30)34/h1-18H,19-24H2,(H,36,37).

What are the key properties of 2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid?

2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 537.61 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzoyloxy-2-benzyl-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 139909368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).