methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

C23H26F2O4 — CID 118646499

IUPACmethyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=C(Cc2ccc(F)c(F)c2)C(=O)CC1(C)C
InChIInChI=1S/C23H26F2O4/c1-14(10-21(27)29-5)8-9-23(28)15(2)17(20(26)13-22(23,3)4)11-16-6-7-18(24)19(25)12-16/h6-10,12,28H,11,13H2,1-5H3/b9-8+,14-10-/t23-/m1/s1
InChIKeyCHDSMBJMJPLKQG-PEXKSDECSA-N
MW404.45 g/mol
LogP4.23
Rot. Bonds5

About methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (PubChem CID 118646499) has the molecular formula C23H26F2O4 and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
PubChem CID118646499
Molecular FormulaC23H26F2O4
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Namemethyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=C(Cc2ccc(F)c(F)c2)C(=O)CC1(C)C
InChIInChI=1S/C23H26F2O4/c1-14(10-21(27)29-5)8-9-23(28)15(2)17(20(26)13-22(23,3)4)11-16-6-7-18(24)19(25)12-16/h6-10,12,28H,11,13H2,1-5H3/b9-8+,14-10-/t23-/m1/s1
InChIKeyCHDSMBJMJPLKQG-PEXKSDECSA-N
XLogP4.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate (CID 118646499) is methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-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(Cc2ccc(F)c(F)c2)C(=O)CC1(C)C.
What is the InChIKey of methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is CHDSMBJMJPLKQG-PEXKSDECSA-N. The full InChI is InChI=1S/C23H26F2O4/c1-14(10-21(27)29-5)8-9-23(28)15(2)17(20(26)13-22(23,3)4)11-16-6-7-18(24)19(25)12-16/h6-10,12,28H,11,13H2,1-5H3/b9-8+,14-10-/t23-/m1/s1.
What are the key properties of methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate?
methyl (2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 404.45 g/mol, XLogP of 4.23, 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)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 118646499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).