4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide

C27H36FNO2 — CID 123573036

IUPAC4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESC=CC(F)=CC=C(C#CC1=CC=C(C(=O)NC(C)C(C)(C)O)C(CC)C=C1)C(C)CC
InChIInChI=1S/C27H36FNO2/c1-8-19(4)23(16-17-24(28)10-3)15-12-21-11-14-22(9-2)25(18-13-21)26(30)29-20(5)27(6,7)31/h10-11,13-14,16-20,22,31H,3,8-9H2,1-2,4-7H3,(H,29,30)
InChIKeyPMXKRJJIYHTWGJ-UHFFFAOYSA-N
MW425.59 g/mol
LogP5.73
Rot. Bonds8

About 4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide

4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 123573036) has the molecular formula C27H36FNO2 and a molecular weight of 425.59 g/mol. Its IUPAC name is 4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID123573036
Molecular FormulaC27H36FNO2
Molecular Weight425.59 g/mol
Exact Mass425.27
IUPAC Name4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESC=CC(F)=CC=C(C#CC1=CC=C(C(=O)NC(C)C(C)(C)O)C(CC)C=C1)C(C)CC
InChIInChI=1S/C27H36FNO2/c1-8-19(4)23(16-17-24(28)10-3)15-12-21-11-14-22(9-2)25(18-13-21)26(30)29-20(5)27(6,7)31/h10-11,13-14,16-20,22,31H,3,8-9H2,1-2,4-7H3,(H,29,30)
InChIKeyPMXKRJJIYHTWGJ-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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 123262771
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CID 123681537
CID 123681537
CID 123735753
CID 123735753
CID 123948262
CID 123948262
CID 123176911
CID 123176911
CID 123203235
CID 123203235
CID 123203978
CID 123203978
CID 123225561
CID 123225561
CID 123232693
CID 123232693
CID 123251521
CID 123251521
CID 123434110
CID 123434110

Frequently Asked Questions

What is the IUPAC name of 4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of 4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide (CID 123573036) is 4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide is C=CC(F)=CC=C(C#CC1=CC=C(C(=O)NC(C)C(C)(C)O)C(CC)C=C1)C(C)CC.
What is the InChIKey of 4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is PMXKRJJIYHTWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO2/c1-8-19(4)23(16-17-24(28)10-3)15-12-21-11-14-22(9-2)25(18-13-21)26(30)29-20(5)27(6,7)31/h10-11,13-14,16-20,22,31H,3,8-9H2,1-2,4-7H3,(H,29,30).
What are the key properties of 4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide 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 4-(3-butan-2-yl-6-fluoroocta-3,5,7-trien-1-ynyl)-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123573036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).