7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide

C20H20FNO — CID 123144799

IUPAC7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CC2=CC(F)=CC=CCC2)=CC=C1C(N)=O
InChIInChI=1S/C20H20FNO/c1-2-17-12-10-15(11-13-19(17)20(22)23)8-9-16-6-4-3-5-7-18(21)14-16/h3,5,7,10-14,17H,2,4,6H2,1H3,(H2,22,23)
InChIKeyPZFKOMSMTUOALG-UHFFFAOYSA-N
MW309.38 g/mol
LogP4.05
Rot. Bonds2

About 7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide

7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 123144799) has the molecular formula C20H20FNO and a molecular weight of 309.38 g/mol. Its IUPAC name is 7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID123144799
Molecular FormulaC20H20FNO
Molecular Weight309.38 g/mol
Exact Mass309.15
IUPAC Name7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC(C#CC2=CC(F)=CC=CCC2)=CC=C1C(N)=O
InChIInChI=1S/C20H20FNO/c1-2-17-12-10-15(11-13-19(17)20(22)23)8-9-16-6-4-3-5-7-18(21)14-16/h3,5,7,10-14,17H,2,4,6H2,1H3,(H2,22,23)
InChIKeyPZFKOMSMTUOALG-UHFFFAOYSA-N
XLogP4.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-3,6-dimethylcyclohexa-1,3-diene-1-carboxamide
CID 91584128
5,6-Bis(but-2-ynyl)-5-fluorocyclohexa-1,3-diene-1-carboxamide
CID 134324180
(2E,4E,8E,10E)-2-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide
CID 87746919
(2E,4E)-2-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide
CID 87891479
(2E,4E,8E)-2-(2-methylpropyl)dodeca-2,4,8-trienamide
CID 87894031
2-(2-Methylpropyl)dodeca-2,4,8,10-tetraenamide
CID 145727096
2-(2-Methylpropyl)undeca-2,4-dien-8,10-diynamide
CID 153845388
(5Z,6Z)-6-(3-methylbutylidene)-5-pentylidenecyclohexa-1,3-diene-1-carboxamide
CID 167048360
2-(2-Methylpropyl)dodeca-2,4,8-trienamide
CID 173185794

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of 7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide (CID 123144799) is 7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide is CCC1C=CC(C#CC2=CC(F)=CC=CCC2)=CC=C1C(N)=O.
What is the InChIKey of 7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is PZFKOMSMTUOALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO/c1-2-17-12-10-15(11-13-19(17)20(22)23)8-9-16-6-4-3-5-7-18(21)14-16/h3,5,7,10-14,17H,2,4,6H2,1H3,(H2,22,23).
What are the key properties of 7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide?
7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 309.38 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[2-(3-fluorocycloocta-1,3,5-trien-1-yl)ethynyl]cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123144799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).