methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

C24H24ClF3O4 — CID 122542836

About methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 122542836) has the molecular formula C24H24ClF3O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
• PubChem CID: 122542836
• Molecular Formula: C24H24ClF3O4
• Molecular Weight: 468.90 g/mol
• Exact Mass: 468.13
• IUPAC Name: methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
• SMILES: COC(=O)/C=C(C)\C=C\[C@@]1(O)C(/C=C/c2ccc(Cl)c(C(F)(F)F)c2)=CC(=O)CC1(C)C
• InChI: InChI=1S/C24H24ClF3O4/c1-15(11-21(30)32-4)9-10-23(31)17(13-18(29)14-22(23,2)3)7-5-16-6-8-20(25)19(12-16)24(26,27)28/h5-13,31H,14H2,1-4H3/b7-5+,10-9+,15-11-/t23-/m1/s1
• InChIKey: HJJALPNHTNKEPQ-CXZZZAQQSA-N
• XLogP: 5.70
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.90
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?

The IUPAC name of methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (CID 122542836) is methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.

What is the SMILES notation for methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?

The canonical SMILES for methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is COC(=O)/C=C(C)\C=C\[C@@]1(O)C(/C=C/c2ccc(Cl)c(C(F)(F)F)c2)=CC(=O)CC1(C)C.

What is the InChIKey of methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?

The InChIKey is HJJALPNHTNKEPQ-CXZZZAQQSA-N. The full InChI is InChI=1S/C24H24ClF3O4/c1-15(11-21(30)32-4)9-10-23(31)17(13-18(29)14-22(23,2)3)7-5-16-6-8-20(25)19(12-16)24(26,27)28/h5-13,31H,14H2,1-4H3/b7-5+,10-9+,15-11-/t23-/m1/s1.

What are the key properties of methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?

methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 468.90 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,4E)-5-[(1S)-2-[(E)-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 122542836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).