[7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium

C34H37F3NO6+ — CID 7905375

About [7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium

[7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium (PubChem CID 7905375) has the molecular formula C34H37F3NO6+ and a molecular weight of 612.67 g/mol. Its IUPAC name is [7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium.

Molecular Properties

• Compound Name: [7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium
• PubChem CID: 7905375
• Molecular Formula: C34H37F3NO6+
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.26
• IUPAC Name: [7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium
• SMILES: CCCc1ccc(Oc2c(C(F)(F)F)oc3c(C[NH+](CCC)CCC)c(OC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1
• InChI: InChI=1S/C34H36F3NO6/c1-5-8-22-9-13-25(14-10-22)42-31-29(39)26-17-18-28(43-33(40)23-11-15-24(41-4)16-12-23)27(21-38(19-6-2)20-7-3)30(26)44-32(31)34(35,36)37/h9-18H,5-8,19-21H2,1-4H3/p+1
• InChIKey: FPGFOBGMFYGICZ-UHFFFAOYSA-O
• XLogP: 6.99
• TPSA: 79.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium?

The IUPAC name of [7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium (CID 7905375) is [7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium.

What is the SMILES notation for [7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium?

The canonical SMILES for [7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium is CCCc1ccc(Oc2c(C(F)(F)F)oc3c(C[NH+](CCC)CCC)c(OC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1.

What is the InChIKey of [7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium?

The InChIKey is FPGFOBGMFYGICZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H36F3NO6/c1-5-8-22-9-13-25(14-10-22)42-31-29(39)26-17-18-28(43-33(40)23-11-15-24(41-4)16-12-23)27(21-38(19-6-2)20-7-3)30(26)44-32(31)34(35,36)37/h9-18H,5-8,19-21H2,1-4H3/p+1.

What are the key properties of [7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium?

[7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium has a molecular weight of 612.67 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium is sourced from PubChem (CID 7905375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).