4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile

C22H23N3O4 — CID 70126090

IUPAC4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile
SMILESCN1C(=O)N(CC(O)COc2ccc(-c3ccc(C#N)cc3)cc2)C(C)(C)C1=O
InChIInChI=1S/C22H23N3O4/c1-22(2)20(27)24(3)21(28)25(22)13-18(26)14-29-19-10-8-17(9-11-19)16-6-4-15(12-23)5-7-16/h4-11,18,26H,13-14H2,1-3H3
InChIKeyYLJSXBKGFPPDOE-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.64
Rot. Bonds6

About 4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile

4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile (PubChem CID 70126090) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile
PubChem CID70126090
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile
SMILESCN1C(=O)N(CC(O)COc2ccc(-c3ccc(C#N)cc3)cc2)C(C)(C)C1=O
InChIInChI=1S/C22H23N3O4/c1-22(2)20(27)24(3)21(28)25(22)13-18(26)14-29-19-10-8-17(9-11-19)16-6-4-15(12-23)5-7-16/h4-11,18,26H,13-14H2,1-3H3
InChIKeyYLJSXBKGFPPDOE-UHFFFAOYSA-N
XLogP2.64
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(4-cyanophenyl)phenoxy]-3-(3-ethyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propan-2-yl]-N-hydroxyformamide
CID 10253223
1,3-bis(2-hydroxy-3-phenoxypropyl)-5,5-dimethylimidazolidine-2,4-dione
CID 21236411
4-[3-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 18086907
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121
4-[3-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-2-hydroxypropoxy]benzonitrile
CID 18086925
4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 64683066
4-[(2R)-3-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]-2-hydroxypropoxy]benzonitrile
CID 31574507
4-[3-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55410147
4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 43213542
3-(3-benzyl-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-[4-(4-cyanophenyl)phenoxy]-N-hydroxybutanamide
CID 139899998
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile (CID 70126090) is 4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile is CN1C(=O)N(CC(O)COc2ccc(-c3ccc(C#N)cc3)cc2)C(C)(C)C1=O.
What is the InChIKey of 4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile?
The InChIKey is YLJSXBKGFPPDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-22(2)20(27)24(3)21(28)25(22)13-18(26)14-29-19-10-8-17(9-11-19)16-6-4-15(12-23)5-7-16/h4-11,18,26H,13-14H2,1-3H3.
What are the key properties of 4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile?
4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile has a molecular weight of 393.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-hydroxy-3-(3,5,5-trimethyl-2,4-dioxoimidazolidin-1-yl)propoxy]phenyl]benzonitrile is sourced from PubChem (CID 70126090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).