3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

C19H16FN3O3 — CID 52514833

IUPAC3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESC[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCOc2ccccc2F)C1=O
InChIInChI=1S/C19H16FN3O3/c1-19(14-6-4-5-13(11-14)12-21)17(24)23(18(25)22-19)9-10-26-16-8-3-2-7-15(16)20/h2-8,11H,9-10H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyGDUMBGLHAOXNGJ-IBGZPJMESA-N
MW353.35 g/mol
LogP2.54
Rot. Bonds5

About 3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (PubChem CID 52514833) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
PubChem CID52514833
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESC[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCOc2ccccc2F)C1=O
InChIInChI=1S/C19H16FN3O3/c1-19(14-6-4-5-13(11-14)12-21)17(24)23(18(25)22-19)9-10-26-16-8-3-2-7-15(16)20/h2-8,11H,9-10H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyGDUMBGLHAOXNGJ-IBGZPJMESA-N
XLogP2.54
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-(4-chlorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 60617429
3-[2-(2-fluorophenoxy)ethyl]-5-methyl-5-(4-propylphenyl)imidazolidine-2,4-dione
CID 46815465
4-[2-[4-(3,4-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
CID 46641129
3-(1-benzyl-4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
CID 47092850
3-[1-[(3-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 51106033
2-[[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 94799539
3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 95339475
2-[2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)ethoxy]benzonitrile
CID 51106599
5-cyclopropyl-3-[2-(2-fluorophenoxy)ethyl]-5-methylimidazolidine-2,4-dione
CID 4881528
3-[2-(2-fluorophenoxy)ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 3584642
2-[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-phenylacetamide
CID 47092853
5,5-dibenzyl-3-[2-(2-fluorophenoxy)ethyl]imidazolidine-2,4-dione
CID 17394454

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The IUPAC name of 3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (CID 52514833) is 3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCOc2ccccc2F)C1=O.
What is the InChIKey of 3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The InChIKey is GDUMBGLHAOXNGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-19(14-6-4-5-13(11-14)12-21)17(24)23(18(25)22-19)9-10-26-16-8-3-2-7-15(16)20/h2-8,11H,9-10H2,1H3,(H,22,25)/t19-/m0/s1.
What are the key properties of 3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile has a molecular weight of 353.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-[2-(2-fluorophenoxy)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is sourced from PubChem (CID 52514833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).