(3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one

C20H18BrNO3 — CID 139048530

IUPAC(3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
SMILESO=C1C[C@@H](/C=C/c2ccc(Br)cc2)[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)C1
InChIInChI=1S/C20H18BrNO3/c21-17-10-7-14(8-11-17)6-9-16-12-18(23)13-19(20(16)22(24)25)15-4-2-1-3-5-15/h1-11,16,19-20H,12-13H2/b9-6+/t16-,19+,20-/m1/s1
InChIKeyUITHNCAIHXOHEG-QTEOXSJISA-N
MW400.27 g/mol
LogP4.87
Rot. Bonds4

About (3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one

(3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one (PubChem CID 139048530) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is (3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
PubChem CID139048530
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name(3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
SMILESO=C1C[C@@H](/C=C/c2ccc(Br)cc2)[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)C1
InChIInChI=1S/C20H18BrNO3/c21-17-10-7-14(8-11-17)6-9-16-12-18(23)13-19(20(16)22(24)25)15-4-2-1-3-5-15/h1-11,16,19-20H,12-13H2/b9-6+/t16-,19+,20-/m1/s1
InChIKeyUITHNCAIHXOHEG-QTEOXSJISA-N
XLogP4.87
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one
CID 132918845
(3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
CID 139048529
trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one
CID 132570421
4-(4-bromophenyl)-5-phenyloxolan-2-one
CID 144706057
trans-(3S,5S)-3,5-bis(4-bromophenyl)-4-ethenylcyclohexan-1-one
CID 11453292
(5R,6S,7R)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 102440730
(5S,6R,7S)-6-nitro-5-phenyl-7-[(E)-2-phenylethenyl]-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 102440731
3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
CID 67249684
1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane
CID 154135688
3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 69375520
(3aR,4S,6R,6aS)-2-(4-bromophenyl)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 139250301
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one?
The IUPAC name of (3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one (CID 139048530) is (3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one.
What is the SMILES notation for (3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one?
The canonical SMILES for (3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one is O=C1C[C@@H](/C=C/c2ccc(Br)cc2)[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one?
The InChIKey is UITHNCAIHXOHEG-QTEOXSJISA-N. The full InChI is InChI=1S/C20H18BrNO3/c21-17-10-7-14(8-11-17)6-9-16-12-18(23)13-19(20(16)22(24)25)15-4-2-1-3-5-15/h1-11,16,19-20H,12-13H2/b9-6+/t16-,19+,20-/m1/s1.
What are the key properties of (3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one?
(3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one has a molecular weight of 400.27 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one is sourced from PubChem (CID 139048530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).