(Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one

C41H60FNO — CID 142017497

IUPAC(Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one
SMILESCC/C=C1C(=C/CCC)\CCN(C2=CC=C(F)CC2)C\1CC1=CCC(CCCC2CCC(C(=O)/C=C\C(C)(C)C)CC2)C=C1
InChIInChI=1S/C41H60FNO/c1-6-8-13-34-27-29-43(37-24-22-36(42)23-25-37)39(38(34)10-7-2)30-33-16-14-31(15-17-33)11-9-12-32-18-20-35(21-19-32)40(44)26-28-41(3,4)5/h10,13-14,16-17,22,24,26,28,31-32,35,39H,6-9,11-12,15,18-21,23,25,27,29-30H2,1-5H3/b28-26-,34-13-,38-10+
InChIKeyYVIWQZADNJEIIO-AHYQZIBISA-N
MW601.94 g/mol
LogP11.70
Rot. Bonds12

About (Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one

(Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one (PubChem CID 142017497) has the molecular formula C41H60FNO and a molecular weight of 601.94 g/mol. Its IUPAC name is (Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one
PubChem CID142017497
Molecular FormulaC41H60FNO
Molecular Weight601.94 g/mol
Exact Mass601.47
IUPAC Name(Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one
SMILESCC/C=C1C(=C/CCC)\CCN(C2=CC=C(F)CC2)C\1CC1=CCC(CCCC2CCC(C(=O)/C=C\C(C)(C)C)CC2)C=C1
InChIInChI=1S/C41H60FNO/c1-6-8-13-34-27-29-43(37-24-22-36(42)23-25-37)39(38(34)10-7-2)30-33-16-14-31(15-17-33)11-9-12-32-18-20-35(21-19-32)40(44)26-28-41(3,4)5/h10,13-14,16-17,22,24,26,28,31-32,35,39H,6-9,11-12,15,18-21,23,25,27,29-30H2,1-5H3/b28-26-,34-13-,38-10+
InChIKeyYVIWQZADNJEIIO-AHYQZIBISA-N
XLogP11.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.94
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one
CID 174244097
(2E,4E)-1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one
CID 19867255
N-[5-(trans-4-heptylcyclohexyl)-2-methyl-5-oxo-1,3-pentadienyl]piperidine
CID 54440467
(5-Cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-1,4-dien-1-yl)-[3-[5-[6-cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-4-[5-[cyclohexa-1,3-dien-1-yl(cyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]methanone
CID 123401574
3-But-1-en-2-yl-8-methylidene-9-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-azaspiro[5.5]undecan-10-one
CID 139477976
(16E,24E,26E,28E)-19,30-diethyl-12-[1-(3-ethyl-4-methylcyclohexyl)propan-2-yl]-1,15,17,18,21,23,29,35-octamethyl-2,3,10,20-tetramethylidene-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-14-one
CID 143644765
ethane;(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one
CID 176977148
(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylidene-1-methyl-6-(2-methylbutyl)piperidin-4-one
CID 144493603
1-But-1-en-2-yl-4-ethyl-3,3-dimethyl-6-[(4-methylcyclohexyl)methyl]-2,4-dihydroindol-5-one
CID 170602995
(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one
CID 176977149

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one?
The IUPAC name of (Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one (CID 142017497) is (Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one?
The canonical SMILES for (Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one is CC/C=C1C(=C/CCC)\CCN(C2=CC=C(F)CC2)C\1CC1=CCC(CCCC2CCC(C(=O)/C=C\C(C)(C)C)CC2)C=C1.
What is the InChIKey of (Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one?
The InChIKey is YVIWQZADNJEIIO-AHYQZIBISA-N. The full InChI is InChI=1S/C41H60FNO/c1-6-8-13-34-27-29-43(37-24-22-36(42)23-25-37)39(38(34)10-7-2)30-33-16-14-31(15-17-33)11-9-12-32-18-20-35(21-19-32)40(44)26-28-41(3,4)5/h10,13-14,16-17,22,24,26,28,31-32,35,39H,6-9,11-12,15,18-21,23,25,27,29-30H2,1-5H3/b28-26-,34-13-,38-10+.
What are the key properties of (Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one?
(Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one has a molecular weight of 601.94 g/mol, XLogP of 11.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[3-[4-[[(3E,4Z)-4-butylidene-1-(4-fluorocyclohexa-1,3-dien-1-yl)-3-propylidenepiperidin-2-yl]methyl]cyclohexa-2,4-dien-1-yl]propyl]cyclohexyl]-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 142017497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).