4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile

C22H22FN3O3 — CID 42976471

IUPAC4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
SMILESCCCCC1(c2ccc(F)cc2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C22H22FN3O3/c1-2-3-12-22(17-6-8-18(23)9-7-17)20(27)26(21(28)25-22)13-14-29-19-10-4-16(15-24)5-11-19/h4-11H,2-3,12-14H2,1H3,(H,25,28)
InChIKeyCXCPQSUVOLKVKV-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.71
Rot. Bonds8

About 4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile

4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile (PubChem CID 42976471) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
PubChem CID42976471
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
SMILESCCCCC1(c2ccc(F)cc2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C22H22FN3O3/c1-2-3-12-22(17-6-8-18(23)9-7-17)20(27)26(21(28)25-22)13-14-29-19-10-4-16(15-24)5-11-19/h4-11H,2-3,12-14H2,1H3,(H,25,28)
InChIKeyCXCPQSUVOLKVKV-UHFFFAOYSA-N
XLogP3.71
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile (CID 42976471) is 4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile is CCCCC1(c2ccc(F)cc2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile?
The InChIKey is CXCPQSUVOLKVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-2-3-12-22(17-6-8-18(23)9-7-17)20(27)26(21(28)25-22)13-14-29-19-10-4-16(15-24)5-11-19/h4-11H,2-3,12-14H2,1H3,(H,25,28).
What are the key properties of 4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile?
4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile has a molecular weight of 395.43 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 42976471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).