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

C16H12Cl2N2O4 — CID 121415137

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

3-[5-chloro-6-[(5-chloro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 121415137) has the molecular formula C16H12Cl2N2O4 and a molecular weight of 367.19 g/mol. Its IUPAC name is 3-[5-chloro-6-[(5-chloro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-6-[(5-chloro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid
• PubChem CID: 121415137
• Molecular Formula: C16H12Cl2N2O4
• Molecular Weight: 367.19 g/mol
• Exact Mass: 366.02
• IUPAC Name: 3-[5-chloro-6-[(5-chloro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid
• SMILES: O=C(O)CCc1noc2cc(OCc3ccc(Cl)cn3)c(Cl)cc12
• InChI: InChI=1S/C16H12Cl2N2O4/c17-9-1-2-10(19-7-9)8-23-15-6-14-11(5-12(15)18)13(20-24-14)3-4-16(21)22/h1-2,5-7H,3-4,8H2,(H,21,22)
• InChIKey: LWKXHKCYBJZHEZ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.19
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[5-chloro-6-[(5-chloro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 121415137) is 3-[5-chloro-6-[(5-chloro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[5-chloro-6-[(5-chloro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid is O=C(O)CCc1noc2cc(OCc3ccc(Cl)cn3)c(Cl)cc12.

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

The InChIKey is LWKXHKCYBJZHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O4/c17-9-1-2-10(19-7-9)8-23-15-6-14-11(5-12(15)18)13(20-24-14)3-4-16(21)22/h1-2,5-7H,3-4,8H2,(H,21,22).

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

3-[5-chloro-6-[(5-chloro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 367.19 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-6-[(5-chloro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 121415137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).