[2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate

C50H40N2O8 — CID 88626190

IUPAC[2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate
SMILESCOc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)ccc1C(=O)OC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc1C
InChIInChI=1S/C50H40N2O8/c1-33-25-34(29-56-40-11-7-13-42(27-40)58-31-38-21-19-36-9-3-5-15-46(36)51-38)17-23-44(33)49(53)60-50(54)45-24-18-35(26-48(45)55-2)30-57-41-12-8-14-43(28-41)59-32-39-22-20-37-10-4-6-16-47(37)52-39/h3-28H,29-32H2,1-2H3
InChIKeyXDWVNKXTSNXFFN-UHFFFAOYSA-N
MW796.88 g/mol
LogP10.41
Rot. Bonds15

About [2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate

[2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate (PubChem CID 88626190) has the molecular formula C50H40N2O8 and a molecular weight of 796.88 g/mol. Its IUPAC name is [2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate
PubChem CID88626190
Molecular FormulaC50H40N2O8
Molecular Weight796.88 g/mol
Exact Mass796.28
IUPAC Name[2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate
SMILESCOc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)ccc1C(=O)OC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc1C
InChIInChI=1S/C50H40N2O8/c1-33-25-34(29-56-40-11-7-13-42(27-40)58-31-38-21-19-36-9-3-5-15-46(36)51-38)17-23-44(33)49(53)60-50(54)45-24-18-35(26-48(45)55-2)30-57-41-12-8-14-43(28-41)59-32-39-22-20-37-10-4-6-16-47(37)52-39/h3-28H,29-32H2,1-2H3
InChIKeyXDWVNKXTSNXFFN-UHFFFAOYSA-N
XLogP10.41
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.88
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate?
The IUPAC name of [2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate (CID 88626190) is [2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate.
What is the SMILES notation for [2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate?
The canonical SMILES for [2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate is COc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)ccc1C(=O)OC(=O)c1ccc(COc2cccc(OCc3ccc4ccccc4n3)c2)cc1C.
What is the InChIKey of [2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate?
The InChIKey is XDWVNKXTSNXFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2O8/c1-33-25-34(29-56-40-11-7-13-42(27-40)58-31-38-21-19-36-9-3-5-15-46(36)51-38)17-23-44(33)49(53)60-50(54)45-24-18-35(26-48(45)55-2)30-57-41-12-8-14-43(28-41)59-32-39-22-20-37-10-4-6-16-47(37)52-39/h3-28H,29-32H2,1-2H3.
What are the key properties of [2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate?
[2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate has a molecular weight of 796.88 g/mol, XLogP of 10.41, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate is sourced from PubChem (CID 88626190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).