4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine

C21H18Cl4N2O2S — CID 134920958

IUPAC4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Sc1ccc(Cl)cc1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H18Cl4N2O2S/c22-16-6-8-17(9-7-16)30-21(19(27(28)29)18(23)20(24)25)26-12-10-15(11-13-26)14-4-2-1-3-5-14/h1-9,15H,10-13H2/b21-19-
InChIKeyRQMROCRRPRVFMX-VZCXRCSSSA-N
MW504.27 g/mol
LogP7.64
Rot. Bonds6

About 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine

4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine (PubChem CID 134920958) has the molecular formula C21H18Cl4N2O2S and a molecular weight of 504.27 g/mol. Its IUPAC name is 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine.

Molecular Properties

Compound Name4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
PubChem CID134920958
Molecular FormulaC21H18Cl4N2O2S
Molecular Weight504.27 g/mol
Exact Mass501.98
IUPAC Name4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Sc1ccc(Cl)cc1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H18Cl4N2O2S/c22-16-6-8-17(9-7-16)30-21(19(27(28)29)18(23)20(24)25)26-12-10-15(11-13-26)14-4-2-1-3-5-14/h1-9,15H,10-13H2/b21-19-
InChIKeyRQMROCRRPRVFMX-VZCXRCSSSA-N
XLogP7.64
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.27
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
The IUPAC name of 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine (CID 134920958) is 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine.
What is the SMILES notation for 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
The canonical SMILES for 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine is O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Sc1ccc(Cl)cc1)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
The InChIKey is RQMROCRRPRVFMX-VZCXRCSSSA-N. The full InChI is InChI=1S/C21H18Cl4N2O2S/c22-16-6-8-17(9-7-16)30-21(19(27(28)29)18(23)20(24)25)26-12-10-15(11-13-26)14-4-2-1-3-5-14/h1-9,15H,10-13H2/b21-19-.
What are the key properties of 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine?
4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine has a molecular weight of 504.27 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(1Z)-3,4,4-trichloro-1-(4-chlorophenyl)sulfanyl-2-nitrobuta-1,3-dienyl]piperidine is sourced from PubChem (CID 134920958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).