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

C23H22F4O4 — CID 122542842

IUPAC(2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/[C@@]1(O)C(/C=C/c2cc(C(F)(F)F)ccc2F)=CC(=O)CC1(C)C
InChIInChI=1S/C23H22F4O4/c1-14(10-20(29)30)8-9-22(31)16(12-18(28)13-21(22,2)3)5-4-15-11-17(23(25,26)27)6-7-19(15)24/h4-12,31H,13H2,1-3H3,(H,29,30)/b5-4+,9-8+,14-10-/t22-/m1/s1
InChIKeyZSIXKQLSPFPMBP-GSANTCIVSA-N
MW438.42 g/mol
LogP5.10
Rot. Bonds5

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

(2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 122542842) has the molecular formula C23H22F4O4 and a molecular weight of 438.42 g/mol. Its IUPAC name is (2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID122542842
Molecular FormulaC23H22F4O4
Molecular Weight438.42 g/mol
Exact Mass438.15
IUPAC Name(2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/[C@@]1(O)C(/C=C/c2cc(C(F)(F)F)ccc2F)=CC(=O)CC1(C)C
InChIInChI=1S/C23H22F4O4/c1-14(10-20(29)30)8-9-22(31)16(12-18(28)13-21(22,2)3)5-4-15-11-17(23(25,26)27)6-7-19(15)24/h4-12,31H,13H2,1-3H3,(H,29,30)/b5-4+,9-8+,14-10-/t22-/m1/s1
InChIKeyZSIXKQLSPFPMBP-GSANTCIVSA-N
XLogP5.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (CID 122542842) is (2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/[C@@]1(O)C(/C=C/c2cc(C(F)(F)F)ccc2F)=CC(=O)CC1(C)C.
What is the InChIKey of (2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is ZSIXKQLSPFPMBP-GSANTCIVSA-N. The full InChI is InChI=1S/C23H22F4O4/c1-14(10-20(29)30)8-9-22(31)16(12-18(28)13-21(22,2)3)5-4-15-11-17(23(25,26)27)6-7-19(15)24/h4-12,31H,13H2,1-3H3,(H,29,30)/b5-4+,9-8+,14-10-/t22-/m1/s1.
What are the key properties of (2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 438.42 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[(1S)-2-[(E)-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 122542842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).