[5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate

C41H49NO7 — CID 21051968

About [5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate

[5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate (PubChem CID 21051968) has the molecular formula C41H49NO7 and a molecular weight of 667.84 g/mol. Its IUPAC name is [5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate
• PubChem CID: 21051968
• Molecular Formula: C41H49NO7
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.35
• IUPAC Name: [5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)Oc1ccc2c(c1)OC(C)(c1ccc(OCCN3CCCCCC3)cc1)C1=C2COc2cc(OC(=O)C(C)(C)C)ccc21
• InChI: InChI=1S/C41H49NO7/c1-39(2,3)37(43)47-29-17-19-32-34(24-29)46-26-33-31-18-16-30(48-38(44)40(4,5)6)25-35(31)49-41(7,36(32)33)27-12-14-28(15-13-27)45-23-22-42-20-10-8-9-11-21-42/h12-19,24-25H,8-11,20-23,26H2,1-7H3
• InChIKey: JHQLTIXDZKXLTE-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate?

The IUPAC name of [5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate (CID 21051968) is [5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)OC(C)(c1ccc(OCCN3CCCCCC3)cc1)C1=C2COc2cc(OC(=O)C(C)(C)C)ccc21.

What is the InChIKey of [5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate?

The InChIKey is JHQLTIXDZKXLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49NO7/c1-39(2,3)37(43)47-29-17-19-32-34(24-29)46-26-33-31-18-16-30(48-38(44)40(4,5)6)25-35(31)49-41(7,36(32)33)27-12-14-28(15-13-27)45-23-22-42-20-10-8-9-11-21-42/h12-19,24-25H,8-11,20-23,26H2,1-7H3.

What are the key properties of [5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate?

[5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate has a molecular weight of 667.84 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-(2,2-dimethylpropanoyloxy)-5-methyl-11H-chromeno[4,3-c]chromen-8-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 21051968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).