[4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate

C56H64F6O9 — CID 155236350

About [4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate

[4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 155236350) has the molecular formula C56H64F6O9 and a molecular weight of 995.11 g/mol. Its IUPAC name is [4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate
• PubChem CID: 155236350
• Molecular Formula: C56H64F6O9
• Molecular Weight: 995.11 g/mol
• Exact Mass: 994.45
• IUPAC Name: [4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate
• SMILES: COc1cc(OCC(COc2ccc3cc(-c4ccc(C)cc4C(F)(F)F)c(=O)oc3c2)OC(C)(C)CC(C)(C)OC(=O)C(CC(C)(C)C)C(C)(C)C)ccc1/C=C(\C=O)c1ccc(C)cc1C(F)(F)F
• InChI: InChI=1S/C56H64F6O9/c1-33-14-20-41(44(22-33)55(57,58)59)37(29-63)24-35-16-18-38(26-47(35)66-13)67-30-40(70-53(9,10)32-54(11,12)71-50(65)46(52(6,7)8)28-51(3,4)5)31-68-39-19-17-36-25-43(49(64)69-48(36)27-39)42-21-15-34(2)23-45(42)56(60,61)62/h14-27,29,40,46H,28,30-32H2,1-13H3/b37-24+
• InChIKey: ASEKMOQACUSMOO-HWLOXFRGSA-N
• XLogP: 14.29
• TPSA: 110.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.11
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate?

The IUPAC name of [4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate (CID 155236350) is [4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate.

What is the SMILES notation for [4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate?

The canonical SMILES for [4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate is COc1cc(OCC(COc2ccc3cc(-c4ccc(C)cc4C(F)(F)F)c(=O)oc3c2)OC(C)(C)CC(C)(C)OC(=O)C(CC(C)(C)C)C(C)(C)C)ccc1/C=C(\C=O)c1ccc(C)cc1C(F)(F)F.

What is the InChIKey of [4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate?

The InChIKey is ASEKMOQACUSMOO-HWLOXFRGSA-N. The full InChI is InChI=1S/C56H64F6O9/c1-33-14-20-41(44(22-33)55(57,58)59)37(29-63)24-35-16-18-38(26-47(35)66-13)67-30-40(70-53(9,10)32-54(11,12)71-50(65)46(52(6,7)8)28-51(3,4)5)31-68-39-19-17-36-25-43(49(64)69-48(36)27-39)42-21-15-34(2)23-45(42)56(60,61)62/h14-27,29,40,46H,28,30-32H2,1-13H3/b37-24+.

What are the key properties of [4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate?

[4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 995.11 g/mol, XLogP of 14.29, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[3-methoxy-4-[(Z)-2-[4-methyl-2-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropan-2-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 155236350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).