methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline

C53H44N8O7 — CID 90889079

About methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline

methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline (PubChem CID 90889079) has the molecular formula C53H44N8O7 and a molecular weight of 904.98 g/mol. Its IUPAC name is methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline.

Molecular Properties

• Compound Name: methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
• PubChem CID: 90889079
• Molecular Formula: C53H44N8O7
• Molecular Weight: 904.98 g/mol
• Exact Mass: 904.33
• IUPAC Name: methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline
• SMILES: COC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OCc2ncn[nH]2)c1.c1cc(COc2cccc(-c3ncn[nH]3)c2)cc(OCc2ccc3ccccc3n2)c1
• InChI: InChI=1S/C28H24N4O5.C25H20N4O2/c1-34-28(33)20-9-10-21(26(13-20)37-17-27-29-18-30-32-27)15-35-23-6-4-7-24(14-23)36-16-22-12-11-19-5-2-3-8-25(19)31-22;1-2-10-24-19(6-1)11-12-21(28-24)16-31-22-8-3-5-18(13-22)15-30-23-9-4-7-20(14-23)25-26-17-27-29-25/h2-14,18H,15-17H2,1H3,(H,29,30,32);1-14,17H,15-16H2,(H,26,27,29)
• InChIKey: VHOHHMAKKOFCPF-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 181.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.98
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?

The IUPAC name of methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline (CID 90889079) is methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline.

What is the SMILES notation for methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?

The canonical SMILES for methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline is COC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c(OCc2ncn[nH]2)c1.c1cc(COc2cccc(-c3ncn[nH]3)c2)cc(OCc2ccc3ccccc3n2)c1.

What is the InChIKey of methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?

The InChIKey is VHOHHMAKKOFCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5.C25H20N4O2/c1-34-28(33)20-9-10-21(26(13-20)37-17-27-29-18-30-32-27)15-35-23-6-4-7-24(14-23)36-16-22-12-11-19-5-2-3-8-25(19)31-22;1-2-10-24-19(6-1)11-12-21(28-24)16-31-22-8-3-5-18(13-22)15-30-23-9-4-7-20(14-23)25-26-17-27-29-25/h2-14,18H,15-17H2,1H3,(H,29,30,32);1-14,17H,15-16H2,(H,26,27,29).

What are the key properties of methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline?

methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline has a molecular weight of 904.98 g/mol, XLogP of 10.05, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]-3-(1H-1,2,4-triazol-5-ylmethoxy)benzoate;2-[[3-[[3-(1H-1,2,4-triazol-5-yl)phenoxy]methyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 90889079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).