3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one

C23H27FO — CID 143822770

IUPAC3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one
SMILESCc1ccc(C2CCCC(=O)C2CCc2ccc(F)c(C)c2)cc1C
InChIInChI=1S/C23H27FO/c1-15-7-10-19(14-16(15)2)20-5-4-6-23(25)21(20)11-8-18-9-12-22(24)17(3)13-18/h7,9-10,12-14,20-21H,4-6,8,11H2,1-3H3
InChIKeyPOQBKGUOROFWGK-UHFFFAOYSA-N
MW338.47 g/mol
LogP5.84
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one

3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one (PubChem CID 143822770) has the molecular formula C23H27FO and a molecular weight of 338.47 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one
PubChem CID143822770
Molecular FormulaC23H27FO
Molecular Weight338.47 g/mol
Exact Mass338.20
IUPAC Name3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one
SMILESCc1ccc(C2CCCC(=O)C2CCc2ccc(F)c(C)c2)cc1C
InChIInChI=1S/C23H27FO/c1-15-7-10-19(14-16(15)2)20-5-4-6-23(25)21(20)11-8-18-9-12-22(24)17(3)13-18/h7,9-10,12-14,20-21H,4-6,8,11H2,1-3H3
InChIKeyPOQBKGUOROFWGK-UHFFFAOYSA-N
XLogP5.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 282983
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CID 6708561
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CID 11289118
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CID 26343
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CID 5355477
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CID 368568
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CID 282415
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one (CID 143822770) is 3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one is Cc1ccc(C2CCCC(=O)C2CCc2ccc(F)c(C)c2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one?
The InChIKey is POQBKGUOROFWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO/c1-15-7-10-19(14-16(15)2)20-5-4-6-23(25)21(20)11-8-18-9-12-22(24)17(3)13-18/h7,9-10,12-14,20-21H,4-6,8,11H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one?
3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one has a molecular weight of 338.47 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-[2-(4-fluoro-3-methylphenyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 143822770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).