[6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone

C21H18F2O2 — CID 101125069

IUPAC[6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone
SMILESCC1=CCC(C(=O)c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H18F2O2/c1-13-2-11-18(20(24)14-3-7-16(22)8-4-14)19(12-13)21(25)15-5-9-17(23)10-6-15/h2-10,18-19H,11-12H2,1H3
InChIKeyNTGRIMZRONWVMV-UHFFFAOYSA-N
MW340.37 g/mol
LogP5.00
Rot. Bonds4

About [6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone

[6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone (PubChem CID 101125069) has the molecular formula C21H18F2O2 and a molecular weight of 340.37 g/mol. Its IUPAC name is [6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone
PubChem CID101125069
Molecular FormulaC21H18F2O2
Molecular Weight340.37 g/mol
Exact Mass340.13
IUPAC Name[6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone
SMILESCC1=CCC(C(=O)c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H18F2O2/c1-13-2-11-18(20(24)14-3-7-16(22)8-4-14)19(12-13)21(25)15-5-9-17(23)10-6-15/h2-10,18-19H,11-12H2,1H3
InChIKeyNTGRIMZRONWVMV-UHFFFAOYSA-N
XLogP5.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.37
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone (CID 101125069) is [6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone is CC1=CCC(C(=O)c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is NTGRIMZRONWVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O2/c1-13-2-11-18(20(24)14-3-7-16(22)8-4-14)19(12-13)21(25)15-5-9-17(23)10-6-15/h2-10,18-19H,11-12H2,1H3.
What are the key properties of [6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone?
[6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 340.37 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorobenzoyl)-4-methylcyclohex-3-en-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 101125069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).