[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate

C30H32F3NO5 — CID 155262563

About [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate

[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate (PubChem CID 155262563) has the molecular formula C30H32F3NO5 and a molecular weight of 543.58 g/mol. Its IUPAC name is [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate.

Molecular Properties

• Compound Name: [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
• PubChem CID: 155262563
• Molecular Formula: C30H32F3NO5
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.22
• IUPAC Name: [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
• SMILES: CCc1ccccc1-c1cc2ccc(OC3CCC(OC(=O)C4(C)N(C)C4(C)C)C3C(F)(F)F)cc2oc1=O
• InChI: InChI=1S/C30H32F3NO5/c1-6-17-9-7-8-10-20(17)21-15-18-11-12-19(16-24(18)38-26(21)35)37-22-13-14-23(25(22)30(31,32)33)39-27(36)29(4)28(2,3)34(29)5/h7-12,15-16,22-23,25H,6,13-14H2,1-5H3
• InChIKey: PXUDHIOMSXOUDK-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 68.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate?

The IUPAC name of [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate (CID 155262563) is [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate.

What is the SMILES notation for [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate?

The canonical SMILES for [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate is CCc1ccccc1-c1cc2ccc(OC3CCC(OC(=O)C4(C)N(C)C4(C)C)C3C(F)(F)F)cc2oc1=O.

What is the InChIKey of [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate?

The InChIKey is PXUDHIOMSXOUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO5/c1-6-17-9-7-8-10-20(17)21-15-18-11-12-19(16-24(18)38-26(21)35)37-22-13-14-23(25(22)30(31,32)33)39-27(36)29(4)28(2,3)34(29)5/h7-12,15-16,22-23,25H,6,13-14H2,1-5H3.

What are the key properties of [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate?

[3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate has a molecular weight of 543.58 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate is sourced from PubChem (CID 155262563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).