[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C36H45F3O5 — CID 155262438

About [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 155262438) has the molecular formula C36H45F3O5 and a molecular weight of 614.75 g/mol. Its IUPAC name is [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

• Compound Name: [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate
• PubChem CID: 155262438
• Molecular Formula: C36H45F3O5
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.32
• IUPAC Name: [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate
• SMILES: CCc1ccccc1-c1cc2ccc(OC3CCC(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)C3(C)C(F)(F)F)cc2oc1=O
• InChI: InChI=1S/C36H45F3O5/c1-10-22-13-11-12-14-25(22)26-19-23-15-16-24(20-27(23)43-30(26)40)42-28-17-18-29(35(28,9)36(37,38)39)44-31(41)34(8,33(5,6)7)21-32(2,3)4/h11-16,19-20,28-29H,10,17-18,21H2,1-9H3
• InChIKey: FKSOLWCRZBZXCD-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
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 [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The IUPAC name of [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 155262438) is [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

What is the SMILES notation for [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The canonical SMILES for [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CCc1ccccc1-c1cc2ccc(OC3CCC(OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)C3(C)C(F)(F)F)cc2oc1=O.

What is the InChIKey of [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The InChIKey is FKSOLWCRZBZXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3O5/c1-10-22-13-11-12-14-25(22)26-19-23-15-16-24(20-27(23)43-30(26)40)42-28-17-18-29(35(28,9)36(37,38)39)44-31(41)34(8,33(5,6)7)21-32(2,3)4/h11-16,19-20,28-29H,10,17-18,21H2,1-9H3.

What are the key properties of [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate?

[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 614.75 g/mol, XLogP of 9.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-methyl-2-(trifluoromethyl)cyclopentyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 155262438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).