2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid

C28H28N4O9 — CID 118585988

About 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid

2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid (PubChem CID 118585988) has the molecular formula C28H28N4O9 and a molecular weight of 564.55 g/mol. Its IUPAC name is 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
• PubChem CID: 118585988
• Molecular Formula: C28H28N4O9
• Molecular Weight: 564.55 g/mol
• Exact Mass: 564.19
• IUPAC Name: 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
• SMILES: O=C(CC(CCn1nnc2ccccc2c1=O)(C(=O)O)C(=O)O)c1noc2cc(OCCC3CCOCC3)ccc12
• InChI: InChI=1S/C28H28N4O9/c33-22(24-20-6-5-18(15-23(20)41-30-24)40-14-9-17-7-12-39-13-8-17)16-28(26(35)36,27(37)38)10-11-32-25(34)19-3-1-2-4-21(19)29-31-32/h1-6,15,17H,7-14,16H2,(H,35,36)(H,37,38)
• InChIKey: CGPOTWHBNRMUAU-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 183.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.55
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

The IUPAC name of 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid (CID 118585988) is 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid.

What is the SMILES notation for 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

The canonical SMILES for 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid is O=C(CC(CCn1nnc2ccccc2c1=O)(C(=O)O)C(=O)O)c1noc2cc(OCCC3CCOCC3)ccc12.

What is the InChIKey of 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

The InChIKey is CGPOTWHBNRMUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O9/c33-22(24-20-6-5-18(15-23(20)41-30-24)40-14-9-17-7-12-39-13-8-17)16-28(26(35)36,27(37)38)10-11-32-25(34)19-3-1-2-4-21(19)29-31-32/h1-6,15,17H,7-14,16H2,(H,35,36)(H,37,38).

What are the key properties of 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid has a molecular weight of 564.55 g/mol, XLogP of 2.95, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[2-(oxan-4-yl)ethoxy]-1,2-benzoxazol-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid is sourced from PubChem (CID 118585988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).