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

C21H21FO3 — CID 145171222

IUPAC(2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/C1C(/C=C/c2cccc(F)c2)=CC(=O)CC1C)=C\C(=O)O
InChIInChI=1S/C21H21FO3/c1-14(10-21(24)25)6-9-20-15(2)11-19(23)13-17(20)8-7-16-4-3-5-18(22)12-16/h3-10,12-13,15,20H,11H2,1-2H3,(H,24,25)/b8-7+,9-6+,14-10+
InChIKeyKRGWHIZQUYMZSL-ZOLDFYTJSA-N
MW340.39 g/mol
LogP4.58
Rot. Bonds5

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

(2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 145171222) has the molecular formula C21H21FO3 and a molecular weight of 340.39 g/mol. Its IUPAC name is (2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID145171222
Molecular FormulaC21H21FO3
Molecular Weight340.39 g/mol
Exact Mass340.15
IUPAC Name(2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/C1C(/C=C/c2cccc(F)c2)=CC(=O)CC1C)=C\C(=O)O
InChIInChI=1S/C21H21FO3/c1-14(10-21(24)25)6-9-20-15(2)11-19(23)13-17(20)8-7-16-4-3-5-18(22)12-16/h3-10,12-13,15,20H,11H2,1-2H3,(H,24,25)/b8-7+,9-6+,14-10+
InChIKeyKRGWHIZQUYMZSL-ZOLDFYTJSA-N
XLogP4.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.58
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-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (CID 145171222) is (2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is CC(/C=C/C1C(/C=C/c2cccc(F)c2)=CC(=O)CC1C)=C\C(=O)O.
What is the InChIKey of (2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is KRGWHIZQUYMZSL-ZOLDFYTJSA-N. The full InChI is InChI=1S/C21H21FO3/c1-14(10-21(24)25)6-9-20-15(2)11-19(23)13-17(20)8-7-16-4-3-5-18(22)12-16/h3-10,12-13,15,20H,11H2,1-2H3,(H,24,25)/b8-7+,9-6+,14-10+.
What are the key properties of (2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 340.39 g/mol, XLogP of 4.58, 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-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 145171222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).