4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one

C32H32F3NO4 — CID 58882023

About 4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one

4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 58882023) has the molecular formula C32H32F3NO4 and a molecular weight of 551.61 g/mol. Its IUPAC name is 4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

• Compound Name: 4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
• PubChem CID: 58882023
• Molecular Formula: C32H32F3NO4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.23
• IUPAC Name: 4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
• SMILES: Cc1ccc(-c2c(Cc3ccc(OCCN4CCCCCC4)cc3)c3ccc(O)cc3oc2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H32F3NO4/c1-21-6-12-26(28(18-21)32(33,34)35)30-27(25-13-9-23(37)20-29(25)40-31(30)38)19-22-7-10-24(11-8-22)39-17-16-36-14-4-2-3-5-15-36/h6-13,18,20,37H,2-5,14-17,19H2,1H3
• InChIKey: XZYLBZQRCFIMOR-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 62.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one?

The IUPAC name of 4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one (CID 58882023) is 4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one.

What is the SMILES notation for 4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one?

The canonical SMILES for 4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one is Cc1ccc(-c2c(Cc3ccc(OCCN4CCCCCC4)cc3)c3ccc(O)cc3oc2=O)c(C(F)(F)F)c1.

What is the InChIKey of 4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one?

The InChIKey is XZYLBZQRCFIMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3NO4/c1-21-6-12-26(28(18-21)32(33,34)35)30-27(25-13-9-23(37)20-29(25)40-31(30)38)19-22-7-10-24(11-8-22)39-17-16-36-14-4-2-3-5-15-36/h6-13,18,20,37H,2-5,14-17,19H2,1H3.

What are the key properties of 4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one?

4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 551.61 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 58882023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).