[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate

C31H27F3O6 — CID 78139084

About [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 78139084) has the molecular formula C31H27F3O6 and a molecular weight of 552.55 g/mol. Its IUPAC name is [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

• Compound Name: [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate
• PubChem CID: 78139084
• Molecular Formula: C31H27F3O6
• Molecular Weight: 552.55 g/mol
• Exact Mass: 552.18
• IUPAC Name: [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate
• SMILES: COc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H27F3O6/c1-30(2)15-14-23-25(37-3)13-10-22(29(23)40-30)24(35)11-8-19-9-12-26(38-4)27(17-19)39-28(36)18-20-6-5-7-21(16-20)31(32,33)34/h5-17H,18H2,1-4H3
• InChIKey: MZFXUKFIMRRQMH-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate?

The IUPAC name of [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 78139084) is [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate.

What is the SMILES notation for [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate?

The canonical SMILES for [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate is COc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1OC(=O)Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate?

The InChIKey is MZFXUKFIMRRQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3O6/c1-30(2)15-14-23-25(37-3)13-10-22(29(23)40-30)24(35)11-8-19-9-12-26(38-4)27(17-19)39-28(36)18-20-6-5-7-21(16-20)31(32,33)34/h5-17H,18H2,1-4H3.

What are the key properties of [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate?

[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 552.55 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 78139084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).