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

C23H27FO3 — CID 145171221

IUPACethane;(2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC.CC(/C=C/C1C(/C=C/c2cccc(F)c2)=CC(=O)CC1C)=C\C(=O)O
InChIInChI=1S/C21H21FO3.C2H6/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;1-2/h3-10,12-13,15,20H,11H2,1-2H3,(H,24,25);1-2H3/b8-7+,9-6+,14-10+;
InChIKeySRXCHQMJZCZHKW-OXFBJQLISA-N
MW370.46 g/mol
LogP5.60
Rot. Bonds5

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

ethane;(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 145171221) has the molecular formula C23H27FO3 and a molecular weight of 370.46 g/mol. Its IUPAC name is ethane;(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 Nameethane;(2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID145171221
Molecular FormulaC23H27FO3
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Nameethane;(2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC.CC(/C=C/C1C(/C=C/c2cccc(F)c2)=CC(=O)CC1C)=C\C(=O)O
InChIInChI=1S/C21H21FO3.C2H6/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;1-2/h3-10,12-13,15,20H,11H2,1-2H3,(H,24,25);1-2H3/b8-7+,9-6+,14-10+;
InChIKeySRXCHQMJZCZHKW-OXFBJQLISA-N
XLogP5.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 55.60
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 ethane;(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 ethane;(2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (CID 145171221) is ethane;(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 ethane;(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 ethane;(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.CC(/C=C/C1C(/C=C/c2cccc(F)c2)=CC(=O)CC1C)=C\C(=O)O.
What is the InChIKey of ethane;(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 SRXCHQMJZCZHKW-OXFBJQLISA-N. The full InChI is InChI=1S/C21H21FO3.C2H6/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;1-2/h3-10,12-13,15,20H,11H2,1-2H3,(H,24,25);1-2H3/b8-7+,9-6+,14-10+;.
What are the key properties of ethane;(2E,4E)-5-[2-[(E)-2-(3-fluorophenyl)ethenyl]-6-methyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid?
ethane;(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 370.46 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(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 145171221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).