2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione

C23H24ClFO2 — CID 90208819

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione
SMILESCC(=O)C(Cc1ccc(F)cc1Cl)C(=O)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H24ClFO2/c1-15(26)21(13-19-11-12-20(25)14-22(19)24)23(27)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-6,11-12,14,17-18,21H,7-10,13H2,1H3
InChIKeyZNJLKEQEFVOGDI-UHFFFAOYSA-N
MW386.89 g/mol
LogP5.77
Rot. Bonds6

About 2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione

2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione (PubChem CID 90208819) has the molecular formula C23H24ClFO2 and a molecular weight of 386.89 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione
PubChem CID90208819
Molecular FormulaC23H24ClFO2
Molecular Weight386.89 g/mol
Exact Mass386.14
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione
SMILESCC(=O)C(Cc1ccc(F)cc1Cl)C(=O)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H24ClFO2/c1-15(26)21(13-19-11-12-20(25)14-22(19)24)23(27)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-6,11-12,14,17-18,21H,7-10,13H2,1H3
InChIKeyZNJLKEQEFVOGDI-UHFFFAOYSA-N
XLogP5.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.89
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione (CID 90208819) is 2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione is CC(=O)C(Cc1ccc(F)cc1Cl)C(=O)C1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione?
The InChIKey is ZNJLKEQEFVOGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFO2/c1-15(26)21(13-19-11-12-20(25)14-22(19)24)23(27)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-6,11-12,14,17-18,21H,7-10,13H2,1H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione?
2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione has a molecular weight of 386.89 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione is sourced from PubChem (CID 90208819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).