3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate

C35H37F3O4 — CID 109130360

About 3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate

3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate (PubChem CID 109130360) has the molecular formula C35H37F3O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate
• PubChem CID: 109130360
• Molecular Formula: C35H37F3O4
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.26
• IUPAC Name: 3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate
• SMILES: C=CC[C@]1(C(=O)OC(C)C)c2ccccc2[C@@](Cc2ccc(C(F)(F)F)cc2)(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
• InChI: InChI=1S/C35H37F3O4/c1-7-21-33(30(39)41-23(2)3)27-15-11-12-16-28(27)34(31(40)42-32(4,5)6,29(33)25-13-9-8-10-14-25)22-24-17-19-26(20-18-24)35(36,37)38/h7-20,23,29H,1,21-22H2,2-6H3/t29-,33-,34+/m0/s1
• InChIKey: PEBBATRTLVDXFX-AENMGCNNSA-N
• XLogP: 8.09
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate?

The IUPAC name of 3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate (CID 109130360) is 3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate.

What is the SMILES notation for 3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate?

The canonical SMILES for 3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate is C=CC[C@]1(C(=O)OC(C)C)c2ccccc2[C@@](Cc2ccc(C(F)(F)F)cc2)(C(=O)OC(C)(C)C)[C@H]1c1ccccc1.

What is the InChIKey of 3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate?

The InChIKey is PEBBATRTLVDXFX-AENMGCNNSA-N. The full InChI is InChI=1S/C35H37F3O4/c1-7-21-33(30(39)41-23(2)3)27-15-11-12-16-28(27)34(31(40)42-32(4,5)6,29(33)25-13-9-8-10-14-25)22-24-17-19-26(20-18-24)35(36,37)38/h7-20,23,29H,1,21-22H2,2-6H3/t29-,33-,34+/m0/s1.

What are the key properties of 3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate?

3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate has a molecular weight of 578.67 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 1-O-propan-2-yl (1R,2S,3S)-2-phenyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-indene-1,3-dicarboxylate is sourced from PubChem (CID 109130360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).