ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate

C31H28N6O6 — CID 57231763

About ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate

ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate (PubChem CID 57231763) has the molecular formula C31H28N6O6 and a molecular weight of 580.60 g/mol. Its IUPAC name is ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate
• PubChem CID: 57231763
• Molecular Formula: C31H28N6O6
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.21
• IUPAC Name: ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate
• SMILES: CCOC(=O)CCOc1ccc(OCc2ccc3ccccc3n2)cc1C(OC)c1ccc2nc(-c3nn[nH]n3)oc2c1
• InChI: InChI=1S/C31H28N6O6/c1-3-40-28(38)14-15-41-26-13-11-22(42-18-21-10-8-19-6-4-5-7-24(19)32-21)17-23(26)29(39-2)20-9-12-25-27(16-20)43-31(33-25)30-34-36-37-35-30/h4-13,16-17,29H,3,14-15,18H2,1-2H3,(H,34,35,36,37)
• InChIKey: NQLCPNDCNWOYFR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 147.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate?

The IUPAC name of ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate (CID 57231763) is ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate.

What is the SMILES notation for ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate?

The canonical SMILES for ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate is CCOC(=O)CCOc1ccc(OCc2ccc3ccccc3n2)cc1C(OC)c1ccc2nc(-c3nn[nH]n3)oc2c1.

What is the InChIKey of ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate?

The InChIKey is NQLCPNDCNWOYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O6/c1-3-40-28(38)14-15-41-26-13-11-22(42-18-21-10-8-19-6-4-5-7-24(19)32-21)17-23(26)29(39-2)20-9-12-25-27(16-20)43-31(33-25)30-34-36-37-35-30/h4-13,16-17,29H,3,14-15,18H2,1-2H3,(H,34,35,36,37).

What are the key properties of ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate?

ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate has a molecular weight of 580.60 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[methoxy-[2-(2H-tetrazol-5-yl)-1,3-benzoxazol-6-yl]methyl]-4-(quinolin-2-ylmethoxy)phenoxy]propanoate is sourced from PubChem (CID 57231763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).