4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid

C27H21ClN4O6 — CID 118585964

About 4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid

4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid (PubChem CID 118585964) has the molecular formula C27H21ClN4O6 and a molecular weight of 532.94 g/mol. Its IUPAC name is 4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
• PubChem CID: 118585964
• Molecular Formula: C27H21ClN4O6
• Molecular Weight: 532.94 g/mol
• Exact Mass: 532.11
• IUPAC Name: 4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
• SMILES: O=C(CC(CCn1nnc2ccccc2c1=O)C(=O)O)c1noc2cc(OCc3ccc(Cl)cc3)ccc12
• InChI: InChI=1S/C27H21ClN4O6/c28-18-7-5-16(6-8-18)15-37-19-9-10-21-24(14-19)38-30-25(21)23(33)13-17(27(35)36)11-12-32-26(34)20-3-1-2-4-22(20)29-31-32/h1-10,14,17H,11-13,15H2,(H,35,36)
• InChIKey: NJFQYXXFXJVJEL-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 137.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.94
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?

The IUPAC name of 4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid (CID 118585964) is 4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid.

What is the SMILES notation for 4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?

The canonical SMILES for 4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid is O=C(CC(CCn1nnc2ccccc2c1=O)C(=O)O)c1noc2cc(OCc3ccc(Cl)cc3)ccc12.

What is the InChIKey of 4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?

The InChIKey is NJFQYXXFXJVJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O6/c28-18-7-5-16(6-8-18)15-37-19-9-10-21-24(14-19)38-30-25(21)23(33)13-17(27(35)36)11-12-32-26(34)20-3-1-2-4-22(20)29-31-32/h1-10,14,17H,11-13,15H2,(H,35,36).

What are the key properties of 4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?

4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid has a molecular weight of 532.94 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid is sourced from PubChem (CID 118585964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).