(5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one

C20H26N2O4 — CID 177431587

IUPAC(5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one
SMILESCC1=N/C(=C/c2ccc(C(C)(C)C)cc2)C(=O)N1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C20H26N2O4/c1-12-21-15(9-13-5-7-14(8-6-13)20(2,3)4)19(25)22(12)18-10-16(24)17(11-23)26-18/h5-9,16-18,23-24H,10-11H2,1-4H3/b15-9+/t16-,17+,18+/m0/s1
InChIKeyNDTAFGNBHKXSAT-CJQHJGFGSA-N
MW358.44 g/mol
LogP2.05
Rot. Bonds3

About (5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one

(5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one (PubChem CID 177431587) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one
PubChem CID177431587
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one
SMILESCC1=N/C(=C/c2ccc(C(C)(C)C)cc2)C(=O)N1[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C20H26N2O4/c1-12-21-15(9-13-5-7-14(8-6-13)20(2,3)4)19(25)22(12)18-10-16(24)17(11-23)26-18/h5-9,16-18,23-24H,10-11H2,1-4H3/b15-9+/t16-,17+,18+/m0/s1
InChIKeyNDTAFGNBHKXSAT-CJQHJGFGSA-N
XLogP2.05
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one?
The IUPAC name of (5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one (CID 177431587) is (5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one.
What is the SMILES notation for (5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one?
The canonical SMILES for (5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one is CC1=N/C(=C/c2ccc(C(C)(C)C)cc2)C(=O)N1[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one?
The InChIKey is NDTAFGNBHKXSAT-CJQHJGFGSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-12-21-15(9-13-5-7-14(8-6-13)20(2,3)4)19(25)22(12)18-10-16(24)17(11-23)26-18/h5-9,16-18,23-24H,10-11H2,1-4H3/b15-9+/t16-,17+,18+/m0/s1.
What are the key properties of (5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one?
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one has a molecular weight of 358.44 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylimidazol-4-one is sourced from PubChem (CID 177431587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).