4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C22H19F3N4O3 — CID 67504112

About 4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 67504112) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 67504112
• Molecular Formula: C22H19F3N4O3
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.14
• IUPAC Name: 4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
• SMILES: [H]/N=C1C(=C\c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(OC)c2)/N(C)C(=O)N/1CC
• InChI: InChI=1S/C22H19F3N4O3/c1-4-29-20(27)16(28(2)21(29)30)10-13-5-8-18(19(11-13)31-3)32-17-7-6-14(12-26)9-15(17)22(23,24)25/h5-11,27H,4H2,1-3H3/b16-10+,27-20-
• InChIKey: PJEDMCNQMRDSDL-NJGDAYMESA-N
• XLogP: 5.08
• TPSA: 89.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 67504112) is 4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is [H]/N=C1C(=C\c2ccc(Oc3ccc(C#N)cc3C(F)(F)F)c(OC)c2)/N(C)C(=O)N/1CC.

What is the InChIKey of 4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The InChIKey is PJEDMCNQMRDSDL-NJGDAYMESA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-4-29-20(27)16(28(2)21(29)30)10-13-5-8-18(19(11-13)31-3)32-17-7-6-14(12-26)9-15(17)22(23,24)25/h5-11,27H,4H2,1-3H3/b16-10+,27-20-.

What are the key properties of 4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?

4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 444.41 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-(1-ethyl-5-imino-3-methyl-2-oxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67504112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).