(2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane

C23H26F2O3 — CID 145171203

IUPAC(2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane
SMILESCC.CC(/C=C/C1C(/C=C/c2cc(F)cc(F)c2)=CC(=O)CC1C)=C\C(=O)O
InChIInChI=1S/C21H20F2O3.C2H6/c1-13(7-21(25)26)3-6-20-14(2)8-19(24)11-16(20)5-4-15-9-17(22)12-18(23)10-15;1-2/h3-7,9-12,14,20H,8H2,1-2H3,(H,25,26);1-2H3/b5-4+,6-3+,13-7+;
InChIKeyAQXANWJKUZARSD-POTWTDAZSA-N
MW388.45 g/mol
LogP5.74
Rot. Bonds5

About (2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane

(2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane (PubChem CID 145171203) has the molecular formula C23H26F2O3 and a molecular weight of 388.45 g/mol. Its IUPAC name is (2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane.

Molecular Properties

Compound Name(2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane
PubChem CID145171203
Molecular FormulaC23H26F2O3
Molecular Weight388.45 g/mol
Exact Mass388.19
IUPAC Name(2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane
SMILESCC.CC(/C=C/C1C(/C=C/c2cc(F)cc(F)c2)=CC(=O)CC1C)=C\C(=O)O
InChIInChI=1S/C21H20F2O3.C2H6/c1-13(7-21(25)26)3-6-20-14(2)8-19(24)11-16(20)5-4-15-9-17(22)12-18(23)10-15;1-2/h3-7,9-12,14,20H,8H2,1-2H3,(H,25,26);1-2H3/b5-4+,6-3+,13-7+;
InChIKeyAQXANWJKUZARSD-POTWTDAZSA-N
XLogP5.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane?
The IUPAC name of (2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane (CID 145171203) is (2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane.
What is the SMILES notation for (2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane?
The canonical SMILES for (2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane is CC.CC(/C=C/C1C(/C=C/c2cc(F)cc(F)c2)=CC(=O)CC1C)=C\C(=O)O.
What is the InChIKey of (2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane?
The InChIKey is AQXANWJKUZARSD-POTWTDAZSA-N. The full InChI is InChI=1S/C21H20F2O3.C2H6/c1-13(7-21(25)26)3-6-20-14(2)8-19(24)11-16(20)5-4-15-9-17(22)12-18(23)10-15;1-2/h3-7,9-12,14,20H,8H2,1-2H3,(H,25,26);1-2H3/b5-4+,6-3+,13-7+;.
What are the key properties of (2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane?
(2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane has a molecular weight of 388.45 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[2-[(E)-2-(3,5-difluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;ethane is sourced from PubChem (CID 145171203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).