potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one

C27H39FKN2O- — CID 162740233

IUPACpotassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one
SMILESC=C/C=C(/[C-]=N/N=[C-]/CCCC(CC1=CC(F)C(=C)C=C1)C(C)=O)\C=C/C.CC.CC.[K+]
InChIInChI=1S/C23H27FN2O.2C2H6.K/c1-5-9-20(10-6-2)17-26-25-14-8-7-11-22(19(4)27)15-21-13-12-18(3)23(24)16-21;2*1-2;/h5-6,9-10,12-13,16,22-23H,1,3,7-8,11,15H2,2,4H3;2*1-2H3;/q-2;;;+1/b10-6-,20-9+;;;
InChIKeyQIZOBGSSDWOZLQ-FPROKWCFSA-N
MW465.72 g/mol
LogP4.70
Rot. Bonds11

About potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one

potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one (PubChem CID 162740233) has the molecular formula C27H39FKN2O- and a molecular weight of 465.72 g/mol. Its IUPAC name is potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one.

Molecular Properties

Compound Namepotassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one
PubChem CID162740233
Molecular FormulaC27H39FKN2O-
Molecular Weight465.72 g/mol
Exact Mass465.27
IUPAC Namepotassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one
SMILESC=C/C=C(/[C-]=N/N=[C-]/CCCC(CC1=CC(F)C(=C)C=C1)C(C)=O)\C=C/C.CC.CC.[K+]
InChIInChI=1S/C23H27FN2O.2C2H6.K/c1-5-9-20(10-6-2)17-26-25-14-8-7-11-22(19(4)27)15-21-13-12-18(3)23(24)16-21;2*1-2;/h5-6,9-10,12-13,16,22-23H,1,3,7-8,11,15H2,2,4H3;2*1-2H3;/q-2;;;+1/b10-6-,20-9+;;;
InChIKeyQIZOBGSSDWOZLQ-FPROKWCFSA-N
XLogP4.70
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.72
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one?
The IUPAC name of potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one (CID 162740233) is potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one.
What is the SMILES notation for potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one?
The canonical SMILES for potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one is C=C/C=C(/[C-]=N/N=[C-]/CCCC(CC1=CC(F)C(=C)C=C1)C(C)=O)\C=C/C.CC.CC.[K+].
What is the InChIKey of potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one?
The InChIKey is QIZOBGSSDWOZLQ-FPROKWCFSA-N. The full InChI is InChI=1S/C23H27FN2O.2C2H6.K/c1-5-9-20(10-6-2)17-26-25-14-8-7-11-22(19(4)27)15-21-13-12-18(3)23(24)16-21;2*1-2;/h5-6,9-10,12-13,16,22-23H,1,3,7-8,11,15H2,2,4H3;2*1-2H3;/q-2;;;+1/b10-6-,20-9+;;;.
What are the key properties of potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one?
potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one has a molecular weight of 465.72 g/mol, XLogP of 4.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethane;3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one is sourced from PubChem (CID 162740233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).