3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid

C16H14ClN3O4 — CID 121415162

About 3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid

3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 121415162) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is 3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid
• PubChem CID: 121415162
• Molecular Formula: C16H14ClN3O4
• Molecular Weight: 347.76 g/mol
• Exact Mass: 347.07
• IUPAC Name: 3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid
• SMILES: Cc1ccc(COc2cc3onc(CCC(=O)O)c3cc2Cl)nn1
• InChI: InChI=1S/C16H14ClN3O4/c1-9-2-3-10(19-18-9)8-23-15-7-14-11(6-12(15)17)13(20-24-14)4-5-16(21)22/h2-3,6-7H,4-5,8H2,1H3,(H,21,22)
• InChIKey: ZEOSVDYGWWPVJN-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 98.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.76
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid?

The IUPAC name of 3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 121415162) is 3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid?

The canonical SMILES for 3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid is Cc1ccc(COc2cc3onc(CCC(=O)O)c3cc2Cl)nn1.

What is the InChIKey of 3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid?

The InChIKey is ZEOSVDYGWWPVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-9-2-3-10(19-18-9)8-23-15-7-14-11(6-12(15)17)13(20-24-14)4-5-16(21)22/h2-3,6-7H,4-5,8H2,1H3,(H,21,22).

What are the key properties of 3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid?

3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 347.76 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-6-[(6-methylpyridazin-3-yl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 121415162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).