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

C27H36FNO2 — CID 123948262

IUPAC2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
SMILESC=CC(C#CC1=CC(F)=CC=CC1CC)=CC=C(C(=O)NC(C)C(C)(C)O)C(C)CC
InChIInChI=1S/C27H36FNO2/c1-8-19(4)25(26(30)29-20(5)27(6,7)31)17-15-21(9-2)14-16-23-18-24(28)13-11-12-22(23)10-3/h9,11-13,15,17-20,22,31H,2,8,10H2,1,3-7H3,(H,29,30)
InChIKeyGWBCRVCROFHAPA-UHFFFAOYSA-N
MW425.59 g/mol
LogP5.73
Rot. Bonds8

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

2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide (PubChem CID 123948262) has the molecular formula C27H36FNO2 and a molecular weight of 425.59 g/mol. Its IUPAC name is 2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide.

Molecular Properties

Compound Name2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
PubChem CID123948262
Molecular FormulaC27H36FNO2
Molecular Weight425.59 g/mol
Exact Mass425.27
IUPAC Name2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
SMILESC=CC(C#CC1=CC(F)=CC=CC1CC)=CC=C(C(=O)NC(C)C(C)(C)O)C(C)CC
InChIInChI=1S/C27H36FNO2/c1-8-19(4)25(26(30)29-20(5)27(6,7)31)17-15-21(9-2)14-16-23-18-24(28)13-11-12-22(23)10-3/h9,11-13,15,17-20,22,31H,2,8,10H2,1,3-7H3,(H,29,30)
InChIKeyGWBCRVCROFHAPA-UHFFFAOYSA-N
XLogP5.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.73
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 2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
The IUPAC name of 2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide (CID 123948262) is 2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide.
What is the SMILES notation for 2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
The canonical SMILES for 2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide is C=CC(C#CC1=CC(F)=CC=CC1CC)=CC=C(C(=O)NC(C)C(C)(C)O)C(C)CC.
What is the InChIKey of 2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
The InChIKey is GWBCRVCROFHAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO2/c1-8-19(4)25(26(30)29-20(5)27(6,7)31)17-15-21(9-2)14-16-23-18-24(28)13-11-12-22(23)10-3/h9,11-13,15,17-20,22,31H,2,8,10H2,1,3-7H3,(H,29,30).
What are the key properties of 2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide has a molecular weight of 425.59 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[2-(7-ethyl-3-fluorocyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide is sourced from PubChem (CID 123948262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).