(3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione

C17H17F2NO2 — CID 144530735

IUPAC(3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione
SMILESC=C/C(F)=C(/C=C/C=C1/C(=O)CC(=C)N(CC)C1=O)C(=C)F
InChIInChI=1S/C17H17F2NO2/c1-5-15(19)13(12(4)18)8-7-9-14-16(21)10-11(3)20(6-2)17(14)22/h5,7-9H,1,3-4,6,10H2,2H3/b8-7+,14-9-,15-13+
InChIKeyQKXRNTZEKUCOHF-CVXUVMKYSA-N
MW305.32 g/mol
LogP3.70
Rot. Bonds5

About (3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione

(3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione (PubChem CID 144530735) has the molecular formula C17H17F2NO2 and a molecular weight of 305.32 g/mol. Its IUPAC name is (3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione.

Molecular Properties

Compound Name(3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione
PubChem CID144530735
Molecular FormulaC17H17F2NO2
Molecular Weight305.32 g/mol
Exact Mass305.12
IUPAC Name(3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione
SMILESC=C/C(F)=C(/C=C/C=C1/C(=O)CC(=C)N(CC)C1=O)C(=C)F
InChIInChI=1S/C17H17F2NO2/c1-5-15(19)13(12(4)18)8-7-9-14-16(21)10-11(3)20(6-2)17(14)22/h5,7-9H,1,3-4,6,10H2,2H3/b8-7+,14-9-,15-13+
InChIKeyQKXRNTZEKUCOHF-CVXUVMKYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione?
The IUPAC name of (3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione (CID 144530735) is (3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione.
What is the SMILES notation for (3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione?
The canonical SMILES for (3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione is C=C/C(F)=C(/C=C/C=C1/C(=O)CC(=C)N(CC)C1=O)C(=C)F.
What is the InChIKey of (3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione?
The InChIKey is QKXRNTZEKUCOHF-CVXUVMKYSA-N. The full InChI is InChI=1S/C17H17F2NO2/c1-5-15(19)13(12(4)18)8-7-9-14-16(21)10-11(3)20(6-2)17(14)22/h5,7-9H,1,3-4,6,10H2,2H3/b8-7+,14-9-,15-13+.
What are the key properties of (3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione?
(3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione has a molecular weight of 305.32 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione is sourced from PubChem (CID 144530735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).