[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate

C30H35F3O5 — CID 44562162

About [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate (PubChem CID 44562162) has the molecular formula C30H35F3O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate.

Molecular Properties

• Compound Name: [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
• PubChem CID: 44562162
• Molecular Formula: C30H35F3O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
• SMILES: CC(C)c1cc(C(C)C)c(C(=O)OCC2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)c(C(C)C)c1
• InChI: InChI=1S/C30H35F3O5/c1-17(2)21-12-24(18(3)4)26(25(13-21)19(5)6)28(36)37-16-29(15-34)14-22(27(35)38-29)11-20-7-9-23(10-8-20)30(31,32)33/h7-13,17-19,34H,14-16H2,1-6H3/b22-11-
• InChIKey: FZPSEIPGGICNSP-JJFYIABZSA-N
• XLogP: 6.99
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate?

The IUPAC name of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate (CID 44562162) is [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate.

What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate?

The canonical SMILES for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate is CC(C)c1cc(C(C)C)c(C(=O)OCC2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)c(C(C)C)c1.

What is the InChIKey of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate?

The InChIKey is FZPSEIPGGICNSP-JJFYIABZSA-N. The full InChI is InChI=1S/C30H35F3O5/c1-17(2)21-12-24(18(3)4)26(25(13-21)19(5)6)28(36)37-16-29(15-34)14-22(27(35)38-29)11-20-7-9-23(10-8-20)30(31,32)33/h7-13,17-19,34H,14-16H2,1-6H3/b22-11-.

What are the key properties of [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate?

[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate has a molecular weight of 532.60 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z)-2-(hydroxymethyl)-5-oxo-4-[[4-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate is sourced from PubChem (CID 44562162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).