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

C20H18ClNO3 — CID 139048529

IUPAC(3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
SMILESO=C1C[C@@H](/C=C/c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)C1
InChIInChI=1S/C20H18ClNO3/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
InChIKeyACFZOGPFRHHZQO-QTEOXSJISA-N
MW355.82 g/mol
LogP4.76
Rot. Bonds4

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

(3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one (PubChem CID 139048529) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is (3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
PubChem CID139048529
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name(3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
SMILESO=C1C[C@@H](/C=C/c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)C1
InChIInChI=1S/C20H18ClNO3/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
InChIKeyACFZOGPFRHHZQO-QTEOXSJISA-N
XLogP4.76
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 54.76
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-chlorophenyl)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-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
CID 139048530
trans-(3S,5S)-3,5-bis(4-chlorophenyl)-4-nitrocyclohexan-1-one
CID 132570421
(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
(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine
CID 101437229
1-chloro-4-(2-phenylcyclopropyl)benzene
CID 5162571
(5S,6R,8S,9S,10S)-8-(4-chlorophenyl)-6-hydroxy-1,6-dimethyl-9-nitro-3,10-diphenyl-2,3-diazaspiro[4.5]dec-1-en-4-one
CID 132532313
(5S,6R,7S)-1-tert-butyl-7-(4-chlorophenyl)-3-phenyl-6-[(E)-2-phenylethenyl]-2,3-diazaspiro[4.4]non-1-ene-4,9-dione
CID 132505139
(3'R,4'S,5'R)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione
CID 98416454
(3'S,4'R,5'S)-4'-nitro-3',5'-diphenylspiro[indene-2,2'-oxolane]-1,3-dione
CID 7188579

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one?
The IUPAC name of (3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one (CID 139048529) is (3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one.
What is the SMILES notation for (3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one?
The canonical SMILES for (3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one is O=C1C[C@@H](/C=C/c2ccc(Cl)cc2)[C@@H]([N+](=O)[O-])[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one?
The InChIKey is ACFZOGPFRHHZQO-QTEOXSJISA-N. The full InChI is InChI=1S/C20H18ClNO3/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-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one?
(3S,4R,5S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one has a molecular weight of 355.82 g/mol, XLogP of 4.76, 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-chlorophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one is sourced from PubChem (CID 139048529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).