ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one

C20H27F2NO — CID 143792343

IUPACethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one
SMILESC=C/C(=C\C=C\F)C(=O)C1(C2=CCC(F)C=C2)CCNCC1.CC
InChIInChI=1S/C18H21F2NO.C2H6/c1-2-14(4-3-11-19)17(22)18(9-12-21-13-10-18)15-5-7-16(20)8-6-15;1-2/h2-7,11,16,21H,1,8-10,12-13H2;1-2H3/b11-3+,14-4+;
InChIKeyDPLQTTBKBBLMKB-MCCFIHOVSA-N
MW335.44 g/mol
LogP4.77
Rot. Bonds5

About ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one

ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one (PubChem CID 143792343) has the molecular formula C20H27F2NO and a molecular weight of 335.44 g/mol. Its IUPAC name is ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one.

Molecular Properties

Compound Nameethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one
PubChem CID143792343
Molecular FormulaC20H27F2NO
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nameethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one
SMILESC=C/C(=C\C=C\F)C(=O)C1(C2=CCC(F)C=C2)CCNCC1.CC
InChIInChI=1S/C18H21F2NO.C2H6/c1-2-14(4-3-11-19)17(22)18(9-12-21-13-10-18)15-5-7-16(20)8-6-15;1-2/h2-7,11,16,21H,1,8-10,12-13H2;1-2H3/b11-3+,14-4+;
InChIKeyDPLQTTBKBBLMKB-MCCFIHOVSA-N
XLogP4.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.77
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'}

Analyze ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one with MolForge

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Related Compounds

(4,4-Difluorocyclohexa-1,5-dien-1-yl)-piperidin-4-ylmethanone
CID 141328386
(4-Fluorocyclohepta-1,3,5-trien-1-yl)-piperidin-4-ylmethanone
CID 141942544
(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one
CID 142137775
[5-Fluoro-4-(3-methylbutyl)cyclohexa-1,5-dien-1-yl]-piperidin-4-ylmethanone
CID 142247449
(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one
CID 143923274
(4-Fluorocyclohexa-1,3-dien-1-yl)-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperidin-4-yl]methanone
CID 163739388
2-(2,3-Difluorocyclohepta-1,3,6-trien-1-yl)-1-piperidin-4-ylethanone
CID 142816297
(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one
CID 143792344
(2E)-2-ethenyl-1-piperidin-4-ylpenta-2,4-dien-1-one
CID 142009733
(5-Methylcyclohepta-1,3,6-trien-1-yl)-piperidin-4-ylmethanone
CID 142864823
1-(4-Cyclohexa-1,5-dien-1-ylpiperidin-4-yl)ethanone;ethane
CID 144179575
1-(4-Cyclohexa-1,5-dien-1-ylpiperidin-4-yl)ethanone;propane
CID 144179597

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one?
The IUPAC name of ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one (CID 143792343) is ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one.
What is the SMILES notation for ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one?
The canonical SMILES for ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one is C=C/C(=C\C=C\F)C(=O)C1(C2=CCC(F)C=C2)CCNCC1.CC.
What is the InChIKey of ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one?
The InChIKey is DPLQTTBKBBLMKB-MCCFIHOVSA-N. The full InChI is InChI=1S/C18H21F2NO.C2H6/c1-2-14(4-3-11-19)17(22)18(9-12-21-13-10-18)15-5-7-16(20)8-6-15;1-2/h2-7,11,16,21H,1,8-10,12-13H2;1-2H3/b11-3+,14-4+;.
What are the key properties of ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one?
ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one has a molecular weight of 335.44 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-2-ethenyl-5-fluoro-1-[4-(4-fluorocyclohexa-1,5-dien-1-yl)piperidin-4-yl]penta-2,4-dien-1-one is sourced from PubChem (CID 143792343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).