CAS 138258-03-4 | 2,4-Imidazolidinedione, 5-(4-methylphenyl)-5-phenyl-, (5S)- | CAS Number 138258-03-4

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138258-03-4 | 2,4-Imidazolidinedione, 5-(4-methylphenyl)-5-phenyl-, (5S)-

CAS No: 138258-03-4 Catalog No: AG0018ER MDL No:

Product Description

Catalog Number:

AG0018ER

Chemical Name:

2,4-Imidazolidinedione, 5-(4-methylphenyl)-5-phenyl-, (5S)-

CAS Number:

138258-03-4

Molecular Formula:

C16H14N2O2

Molecular Weight:

266.2946

IUPAC Name:

(5S)-5-(4-methylphenyl)-5-phenylimidazolidine-2,4-dione

InChI:

InChI=1S/C16H14N2O2/c1-11-7-9-13(10-8-11)16(12-5-3-2-4-6-12)14(19)17-15(20)18-16/h2-10H,1H3,(H2,17,18,19,20)/t16-/m0/s1

InChI Key:

WPAPSGQWYNPWCZ-INIZCTEOSA-N

SMILES:

O=C1NC(=O)[C@@](N1)(c1ccc(cc1)C)c1ccccc1

UNII:

DYV4TFF3BB

Properties

Complexity:

395

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

266.106g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

266.3g/mol

Monoisotopic Mass:

266.106g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

58.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.8

Literature

Title	Journal
In silico prediction of pregnane X receptor activators by machine learning approaches.	Molecular pharmacology 20070101
Key structural features of ligands for activation of human pregnane X receptor.	Drug metabolism and disposition: the biological fate of chemicals 20040401