trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one

C20H18Br2O — CID 11453292

IUPACtrans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one
SMILESC=CC1[C@@H](c2ccc(Br)cc2)CC(=O)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H18Br2O/c1-2-18-19(13-3-7-15(21)8-4-13)11-17(23)12-20(18)14-5-9-16(22)10-6-14/h2-10,18-20H,1,11-12H2/t19-,20-/m1/s1
InChIKeyDLLKAGMVPKAPJT-WOJBJXKFSA-N
MW434.17 g/mol
LogP6.24
Rot. Bonds3

About trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one

trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one (PubChem CID 11453292) has the molecular formula C20H18Br2O and a molecular weight of 434.17 g/mol. Its IUPAC name is trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one
PubChem CID11453292
Molecular FormulaC20H18Br2O
Molecular Weight434.17 g/mol
Exact Mass431.97
IUPAC Nametrans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one
SMILESC=CC1[C@@H](c2ccc(Br)cc2)CC(=O)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H18Br2O/c1-2-18-19(13-3-7-15(21)8-4-13)11-17(23)12-20(18)14-5-9-16(22)10-6-14/h2-10,18-20H,1,11-12H2/t19-,20-/m1/s1
InChIKeyDLLKAGMVPKAPJT-WOJBJXKFSA-N
XLogP6.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.17
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)cyclobutan-1-one;ethane
CID 142378468
2-(4-bromophenyl)-4-oxocyclohexane-1-carboxylic acid
CID 77284529
2-(4-bromophenyl)cyclopropan-1-amine
CID 21190524
4-(4-bromophenyl)-5-phenyloxolan-2-one
CID 144706057
(3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
CID 139048530
2-(4-bromophenyl)cyclobutan-1-ol
CID 126971923
3-[4-(4-bromophenoxy)phenyl]-2-methylcyclobutan-1-one
CID 81419198
3-(4-bromophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 83665906
(2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid
CID 166000551
(5S,6S)-5-amino-6-(4-bromophenyl)piperidin-2-one
CID 67311120
trans-(1S,2S)-2-(4-bromophenyl)cyclopropane-1-carboxamide
CID 66795977
4-(4-bromophenyl)-5-methylidene-3,4-dihydropyrrole-2-carbaldehyde
CID 174771420

Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one?
The IUPAC name of trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one (CID 11453292) is trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one.
What is the SMILES notation for trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one?
The canonical SMILES for trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one is C=CC1[C@@H](c2ccc(Br)cc2)CC(=O)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one?
The InChIKey is DLLKAGMVPKAPJT-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H18Br2O/c1-2-18-19(13-3-7-15(21)8-4-13)11-17(23)12-20(18)14-5-9-16(22)10-6-14/h2-10,18-20H,1,11-12H2/t19-,20-/m1/s1.
What are the key properties of trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one?
trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one has a molecular weight of 434.17 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one is sourced from PubChem (CID 11453292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).