4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one

C26H25N3O3 — CID 158972317

IUPAC4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one
SMILES[C-]#[N+]c1cccc(C2(O)N(c3ccc(C)cc3)C(=O)N(c3ccc(OC)cc3)C2(C)C)c1
InChIInChI=1S/C26H25N3O3/c1-18-9-11-22(12-10-18)29-24(30)28(21-13-15-23(32-5)16-14-21)25(2,3)26(29,31)19-7-6-8-20(17-19)27-4/h6-17,31H,1-3,5H3
InChIKeyWSHWVAIRUVPZHW-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.62
Rot. Bonds4

About 4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one

4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one (PubChem CID 158972317) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one.

Molecular Properties

Compound Name4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one
PubChem CID158972317
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one
SMILES[C-]#[N+]c1cccc(C2(O)N(c3ccc(C)cc3)C(=O)N(c3ccc(OC)cc3)C2(C)C)c1
InChIInChI=1S/C26H25N3O3/c1-18-9-11-22(12-10-18)29-24(30)28(21-13-15-23(32-5)16-14-21)25(2,3)26(29,31)19-7-6-8-20(17-19)27-4/h6-17,31H,1-3,5H3
InChIKeyWSHWVAIRUVPZHW-UHFFFAOYSA-N
XLogP5.62
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one?
The IUPAC name of 4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one (CID 158972317) is 4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one.
What is the SMILES notation for 4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one?
The canonical SMILES for 4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one is [C-]#[N+]c1cccc(C2(O)N(c3ccc(C)cc3)C(=O)N(c3ccc(OC)cc3)C2(C)C)c1.
What is the InChIKey of 4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one?
The InChIKey is WSHWVAIRUVPZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-18-9-11-22(12-10-18)29-24(30)28(21-13-15-23(32-5)16-14-21)25(2,3)26(29,31)19-7-6-8-20(17-19)27-4/h6-17,31H,1-3,5H3.
What are the key properties of 4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one?
4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one has a molecular weight of 427.50 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(3-isocyanophenyl)-1-(4-methoxyphenyl)-5,5-dimethyl-3-(4-methylphenyl)imidazolidin-2-one is sourced from PubChem (CID 158972317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).