5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide

C26H34FNO2 — CID 123735753

IUPAC5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide
SMILESC=CC(C#CC1=CC(F)=CC=CC1CC)=CC=C(CCC)C(=O)NC(C)C(C)(C)O
InChIInChI=1S/C26H34FNO2/c1-7-11-22(25(29)28-19(4)26(5,6)30)16-14-20(8-2)15-17-23-18-24(27)13-10-12-21(23)9-3/h8,10,12-14,16,18-19,21,30H,2,7,9,11H2,1,3-6H3,(H,28,29)
InChIKeyXJTDOMXIPQHPFN-UHFFFAOYSA-N
MW411.56 g/mol
LogP5.48
Rot. Bonds8

About 5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide

5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide (PubChem CID 123735753) has the molecular formula C26H34FNO2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide.

Molecular Properties

Compound Name5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide
PubChem CID123735753
Molecular FormulaC26H34FNO2
Molecular Weight411.56 g/mol
Exact Mass411.26
IUPAC Name5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide
SMILESC=CC(C#CC1=CC(F)=CC=CC1CC)=CC=C(CCC)C(=O)NC(C)C(C)(C)O
InChIInChI=1S/C26H34FNO2/c1-7-11-22(25(29)28-19(4)26(5,6)30)16-14-20(8-2)15-17-23-18-24(27)13-10-12-21(23)9-3/h8,10,12-14,16,18-19,21,30H,2,7,9,11H2,1,3-6H3,(H,28,29)
InChIKeyXJTDOMXIPQHPFN-UHFFFAOYSA-N
XLogP5.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide?
The IUPAC name of 5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide (CID 123735753) is 5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide.
What is the SMILES notation for 5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide?
The canonical SMILES for 5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide is C=CC(C#CC1=CC(F)=CC=CC1CC)=CC=C(CCC)C(=O)NC(C)C(C)(C)O.
What is the InChIKey of 5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide?
The InChIKey is XJTDOMXIPQHPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO2/c1-7-11-22(25(29)28-19(4)26(5,6)30)16-14-20(8-2)15-17-23-18-24(27)13-10-12-21(23)9-3/h8,10,12-14,16,18-19,21,30H,2,7,9,11H2,1,3-6H3,(H,28,29).
What are the key properties of 5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide?
5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide has a molecular weight of 411.56 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide is sourced from PubChem (CID 123735753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).