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

C51H42N2O7 — CID 88626066

IUPAC[3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate
SMILESCc1cc(OCc2ccc3ccccc3n2)ccc1OCc1cccc(C(=O)OC(=O)c2cccc(COc3cccc(OCc4ccc5ccccc5n4)c3C)c2C)c1
InChIInChI=1S/C51H42N2O7/c1-33-27-43(56-31-41-23-21-37-12-4-6-17-45(37)52-41)25-26-47(33)57-29-36-11-8-14-39(28-36)50(54)60-51(55)44-16-9-15-40(34(44)2)30-58-48-19-10-20-49(35(48)3)59-32-42-24-22-38-13-5-7-18-46(38)53-42/h4-28H,29-32H2,1-3H3
InChIKeyUYEIOWTZCNIUBC-UHFFFAOYSA-N
MW794.90 g/mol
LogP11.02
Rot. Bonds14

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

[3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate (PubChem CID 88626066) has the molecular formula C51H42N2O7 and a molecular weight of 794.90 g/mol. Its IUPAC name is [3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate.

Molecular Properties

Compound Name[3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate
PubChem CID88626066
Molecular FormulaC51H42N2O7
Molecular Weight794.90 g/mol
Exact Mass794.30
IUPAC Name[3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate
SMILESCc1cc(OCc2ccc3ccccc3n2)ccc1OCc1cccc(C(=O)OC(=O)c2cccc(COc3cccc(OCc4ccc5ccccc5n4)c3C)c2C)c1
InChIInChI=1S/C51H42N2O7/c1-33-27-43(56-31-41-23-21-37-12-4-6-17-45(37)52-41)25-26-47(33)57-29-36-11-8-14-39(28-36)50(54)60-51(55)44-16-9-15-40(34(44)2)30-58-48-19-10-20-49(35(48)3)59-32-42-24-22-38-13-5-7-18-46(38)53-42/h4-28H,29-32H2,1-3H3
InChIKeyUYEIOWTZCNIUBC-UHFFFAOYSA-N
XLogP11.02
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.90
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate?
The IUPAC name of [3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate (CID 88626066) is [3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate.
What is the SMILES notation for [3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate?
The canonical SMILES for [3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate is Cc1cc(OCc2ccc3ccccc3n2)ccc1OCc1cccc(C(=O)OC(=O)c2cccc(COc3cccc(OCc4ccc5ccccc5n4)c3C)c2C)c1.
What is the InChIKey of [3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate?
The InChIKey is UYEIOWTZCNIUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N2O7/c1-33-27-43(56-31-41-23-21-37-12-4-6-17-45(37)52-41)25-26-47(33)57-29-36-11-8-14-39(28-36)50(54)60-51(55)44-16-9-15-40(34(44)2)30-58-48-19-10-20-49(35(48)3)59-32-42-24-22-38-13-5-7-18-46(38)53-42/h4-28H,29-32H2,1-3H3.
What are the key properties of [3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate?
[3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate has a molecular weight of 794.90 g/mol, XLogP of 11.02, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoyl] 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoate is sourced from PubChem (CID 88626066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).