3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate

C36H36Cl3N3O12 — CID 159522276

About 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate

3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate (PubChem CID 159522276) has the molecular formula C36H36Cl3N3O12 and a molecular weight of 809.05 g/mol. Its IUPAC name is 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate.

Molecular Properties

• Compound Name: 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate
• PubChem CID: 159522276
• Molecular Formula: C36H36Cl3N3O12
• Molecular Weight: 809.05 g/mol
• Exact Mass: 807.14
• IUPAC Name: 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate
• SMILES: CCOC(=O)CCc1noc2cc(O)c(Cl)cc12.CCOC(=O)CCc1noc2cc(OC)c(Cl)cc12.COc1cc2onc(CCC(=O)O)c2cc1Cl
• InChI: InChI=1S/C13H14ClNO4.C12H12ClNO4.C11H10ClNO4/c1-3-18-13(16)5-4-10-8-6-9(14)12(17-2)7-11(8)19-15-10;1-2-17-12(16)4-3-9-7-5-8(13)10(15)6-11(7)18-14-9;1-16-10-5-9-6(4-7(10)12)8(13-17-9)2-3-11(14)15/h6-7H,3-5H2,1-2H3;5-6,15H,2-4H2,1H3;4-5H,2-3H2,1H3,(H,14,15)
• InChIKey: MBYKWHJYDGOEIR-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 206.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.05
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate?

The IUPAC name of 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate (CID 159522276) is 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate.

What is the SMILES notation for 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate?

The canonical SMILES for 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate is CCOC(=O)CCc1noc2cc(O)c(Cl)cc12.CCOC(=O)CCc1noc2cc(OC)c(Cl)cc12.COc1cc2onc(CCC(=O)O)c2cc1Cl.

What is the InChIKey of 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate?

The InChIKey is MBYKWHJYDGOEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4.C12H12ClNO4.C11H10ClNO4/c1-3-18-13(16)5-4-10-8-6-9(14)12(17-2)7-11(8)19-15-10;1-2-17-12(16)4-3-9-7-5-8(13)10(15)6-11(7)18-14-9;1-16-10-5-9-6(4-7(10)12)8(13-17-9)2-3-11(14)15/h6-7H,3-5H2,1-2H3;5-6,15H,2-4H2,1H3;4-5H,2-3H2,1H3,(H,14,15).

What are the key properties of 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate?

3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate has a molecular weight of 809.05 g/mol, XLogP of 8.18, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoic acid;ethyl 3-(5-chloro-6-hydroxy-1,2-benzoxazol-3-yl)propanoate;ethyl 3-(5-chloro-6-methoxy-1,2-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 159522276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).