3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione

C25H38FNO3 — CID 172617333

IUPAC3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione
SMILESC=C(C)/C(=C\C(F)=C(/CCC)C1CCC(=O)NC1=O)C(C)C(C)CCC(=O)CCC
InChIInChI=1S/C25H38FNO3/c1-7-9-19(28)12-11-17(5)18(6)22(16(3)4)15-23(26)20(10-8-2)21-13-14-24(29)27-25(21)30/h15,17-18,21H,3,7-14H2,1-2,4-6H3,(H,27,29,30)/b22-15+,23-20-
InChIKeyXXSZQRRJAFZLFI-GNMMUHOESA-N
MW419.58 g/mol
LogP5.99
Rot. Bonds12

About 3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione

3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione (PubChem CID 172617333) has the molecular formula C25H38FNO3 and a molecular weight of 419.58 g/mol. Its IUPAC name is 3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione
PubChem CID172617333
Molecular FormulaC25H38FNO3
Molecular Weight419.58 g/mol
Exact Mass419.28
IUPAC Name3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione
SMILESC=C(C)/C(=C\C(F)=C(/CCC)C1CCC(=O)NC1=O)C(C)C(C)CCC(=O)CCC
InChIInChI=1S/C25H38FNO3/c1-7-9-19(28)12-11-17(5)18(6)22(16(3)4)15-23(26)20(10-8-2)21-13-14-24(29)27-25(21)30/h15,17-18,21H,3,7-14H2,1-2,4-6H3,(H,27,29,30)/b22-15+,23-20-
InChIKeyXXSZQRRJAFZLFI-GNMMUHOESA-N
XLogP5.99
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

4-[(5R,6E)-5,7-dimethyl-4-oxonona-6,8-dienyl]piperidine-2,6-dione
CID 163190985
3-[(3Z,5E,8Z)-7-fluoro-2,7-dimethyldeca-3,5,8-trien-5-yl]piperidine-2,6-dione
CID 170064665
3-[(1E,7Z)-3-fluoro-3,6,6-trimethylcycloocta-1,4,7-trien-1-yl]piperidine-2,6-dione
CID 174094733
3-(2-Fluoro-5-methyl-6-oxocyclohex-2-en-1-yl)piperidine-2,6-dione
CID 175725789
3-[(4Z,6Z)-5-fluoro-7,8-dimethylnona-4,6,8-trien-4-yl]piperidine-2,6-dione
CID 172616808
4-[(5R,6Z)-5,7-dimethyl-4-oxonona-6,8-dienyl]piperidine-2,6-dione
CID 163109529
3-[(Z)-non-6-enyl]piperidine-2,6-dione
CID 67735392
3-[2-(3-Ethenyl-4-ethyl-2-oxocyclohex-3-en-1-yl)ethyl]piperidine-2,6-dione
CID 91045188
3-[2-(1-oxo-3,4,6,7-tetrahydro-2H-naphthalen-2-yl)ethyl]piperidine-2,6-dione
CID 91541905
3-[3-ethenyl-4-oxo-2-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl]piperidine-2,6-dione
CID 137381966
8a-Hexadecyl-4,4a-dihydroisoquinoline-1,3-dione
CID 154199055
3-[2-[(2Z,4Z)-2-methyl-6-methylidene-7-oxocycloocta-2,4-dien-1-yl]ethyl]piperidine-2,6-dione
CID 156529422

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione (CID 172617333) is 3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione is C=C(C)/C(=C\C(F)=C(/CCC)C1CCC(=O)NC1=O)C(C)C(C)CCC(=O)CCC.
What is the InChIKey of 3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione?
The InChIKey is XXSZQRRJAFZLFI-GNMMUHOESA-N. The full InChI is InChI=1S/C25H38FNO3/c1-7-9-19(28)12-11-17(5)18(6)22(16(3)4)15-23(26)20(10-8-2)21-13-14-24(29)27-25(21)30/h15,17-18,21H,3,7-14H2,1-2,4-6H3,(H,27,29,30)/b22-15+,23-20-.
What are the key properties of 3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione?
3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione has a molecular weight of 419.58 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z,6Z)-5-fluoro-8,9-dimethyl-12-oxo-7-prop-1-en-2-ylpentadeca-4,6-dien-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 172617333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).