(5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione

C23H14Cl3NO3 — CID 151684802

IUPAC(5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione
SMILESO=C1O/C(=C(\c2ccccc2)c2cc(Cl)c(Cl)c(Cl)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H14Cl3NO3/c24-17-11-16(12-18(25)20(17)26)19(15-9-5-2-6-10-15)21-22(28)27(23(29)30-21)13-14-7-3-1-4-8-14/h1-12H,13H2/b21-19+
InChIKeyRBHLKKBDVLMCGT-XUTLUUPISA-N
MW458.73 g/mol
LogP6.59
Rot. Bonds4

About (5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione

(5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione (PubChem CID 151684802) has the molecular formula C23H14Cl3NO3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione
PubChem CID151684802
Molecular FormulaC23H14Cl3NO3
Molecular Weight458.73 g/mol
Exact Mass457.00
IUPAC Name(5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione
SMILESO=C1O/C(=C(\c2ccccc2)c2cc(Cl)c(Cl)c(Cl)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H14Cl3NO3/c24-17-11-16(12-18(25)20(17)26)19(15-9-5-2-6-10-15)21-22(28)27(23(29)30-21)13-14-7-3-1-4-8-14/h1-12H,13H2/b21-19+
InChIKeyRBHLKKBDVLMCGT-XUTLUUPISA-N
XLogP6.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione?
The IUPAC name of (5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione (CID 151684802) is (5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for (5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione is O=C1O/C(=C(\c2ccccc2)c2cc(Cl)c(Cl)c(Cl)c2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione?
The InChIKey is RBHLKKBDVLMCGT-XUTLUUPISA-N. The full InChI is InChI=1S/C23H14Cl3NO3/c24-17-11-16(12-18(25)20(17)26)19(15-9-5-2-6-10-15)21-22(28)27(23(29)30-21)13-14-7-3-1-4-8-14/h1-12H,13H2/b21-19+.
What are the key properties of (5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione?
(5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione has a molecular weight of 458.73 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[phenyl-(3,4,5-trichlorophenyl)methylidene]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 151684802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).