1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

C21H23FO2 — CID 138480483

IUPAC1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)CCCC2)C1=C(F)CCC=CC1
InChIInChI=1S/C21H23FO2/c22-19-9-3-1-2-8-18(19)21(24)13-12-20(23)17-11-10-15-6-4-5-7-16(15)14-17/h1-2,10-11,14H,3-9,12-13H2
InChIKeyPAXZQWIRHASJEI-UHFFFAOYSA-N
MW326.41 g/mol
LogP5.06
Rot. Bonds5

About 1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (PubChem CID 138480483) has the molecular formula C21H23FO2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
PubChem CID138480483
Molecular FormulaC21H23FO2
Molecular Weight326.41 g/mol
Exact Mass326.17
IUPAC Name1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)CCCC2)C1=C(F)CCC=CC1
InChIInChI=1S/C21H23FO2/c22-19-9-3-1-2-8-18(19)21(24)13-12-20(23)17-11-10-15-6-4-5-7-16(15)14-17/h1-2,10-11,14H,3-9,12-13H2
InChIKeyPAXZQWIRHASJEI-UHFFFAOYSA-N
XLogP5.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.41
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
N,N-dimethyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 82121263
4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
CID 82341441
N-[(4-fluorophenyl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9393455
2-methylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 116830081
1-(aziridin-1-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione
CID 82117888
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
N-(2,4-difluorophenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9165021
N-(4-methylsulfanylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9179823
1-cyclohepta-1,4,6-trien-1-yl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 144689388
3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid
CID 82136249
4-(2,3-dihydro-1H-inden-5-yl)-4-oxo-N-prop-2-enylbutanamide
CID 78792080

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The IUPAC name of 1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (CID 138480483) is 1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)CCCC2)C1=C(F)CCC=CC1.
What is the InChIKey of 1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The InChIKey is PAXZQWIRHASJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO2/c22-19-9-3-1-2-8-18(19)21(24)13-12-20(23)17-11-10-15-6-4-5-7-16(15)14-17/h1-2,10-11,14H,3-9,12-13H2.
What are the key properties of 1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione has a molecular weight of 326.41 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorocyclohepta-1,5-dien-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is sourced from PubChem (CID 138480483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).