2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one

C26H31FO2 — CID 17380236

IUPAC2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one
SMILESCCC(C)(C)C1CCC(=O)C(C(CC(=O)c2ccc(F)cc2)c2ccccc2)C1
InChIInChI=1S/C26H31FO2/c1-4-26(2,3)20-12-15-24(28)23(16-20)22(18-8-6-5-7-9-18)17-25(29)19-10-13-21(27)14-11-19/h5-11,13-14,20,22-23H,4,12,15-17H2,1-3H3
InChIKeyVGIOASPJALGNJS-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.60
Rot. Bonds7

About 2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one

2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one (PubChem CID 17380236) has the molecular formula C26H31FO2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one
PubChem CID17380236
Molecular FormulaC26H31FO2
Molecular Weight394.53 g/mol
Exact Mass394.23
IUPAC Name2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one
SMILESCCC(C)(C)C1CCC(=O)C(C(CC(=O)c2ccc(F)cc2)c2ccccc2)C1
InChIInChI=1S/C26H31FO2/c1-4-26(2,3)20-12-15-24(28)23(16-20)22(18-8-6-5-7-9-18)17-25(29)19-10-13-21(27)14-11-19/h5-11,13-14,20,22-23H,4,12,15-17H2,1-3H3
InChIKeyVGIOASPJALGNJS-UHFFFAOYSA-N
XLogP6.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclopentan-1-one
CID 12542865
(2R)-2-[(1R)-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 867578
4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one
CID 83290485
(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
CID 56839839
(2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 102230840
(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one
CID 102108457
1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-phenylbutan-1-one
CID 110421382
cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one
CID 102426284
[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone
CID 126366572
(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
CID 11982832
N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]benzamide
CID 5240480
(3S)-1-(4-fluorophenyl)-3-phenyl-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 27153354

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one?
The IUPAC name of 2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one (CID 17380236) is 2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one?
The canonical SMILES for 2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one is CCC(C)(C)C1CCC(=O)C(C(CC(=O)c2ccc(F)cc2)c2ccccc2)C1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one?
The InChIKey is VGIOASPJALGNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO2/c1-4-26(2,3)20-12-15-24(28)23(16-20)22(18-8-6-5-7-9-18)17-25(29)19-10-13-21(27)14-11-19/h5-11,13-14,20,22-23H,4,12,15-17H2,1-3H3.
What are the key properties of 2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one?
2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one has a molecular weight of 394.53 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-3-oxo-1-phenylpropyl]-4-(2-methylbutan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 17380236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).