4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile

C19H17N3O4 — CID 53241215

IUPAC4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile
SMILESCOc1cc(Oc2ccc(N3C(=O)NC(C)(C)C3=O)cc2)ccc1C#N
InChIInChI=1S/C19H17N3O4/c1-19(2)17(23)22(18(24)21-19)13-5-8-14(9-6-13)26-15-7-4-12(11-20)16(10-15)25-3/h4-10H,1-3H3,(H,21,24)
InChIKeyPHHFRGHBRKBAKY-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.19
Rot. Bonds4

About 4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile

4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile (PubChem CID 53241215) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile
PubChem CID53241215
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile
SMILESCOc1cc(Oc2ccc(N3C(=O)NC(C)(C)C3=O)cc2)ccc1C#N
InChIInChI=1S/C19H17N3O4/c1-19(2)17(23)22(18(24)21-19)13-5-8-14(9-6-13)26-15-7-4-12(11-20)16(10-15)25-3/h4-10H,1-3H3,(H,21,24)
InChIKeyPHHFRGHBRKBAKY-UHFFFAOYSA-N
XLogP3.19
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile?
The IUPAC name of 4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile (CID 53241215) is 4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile?
The canonical SMILES for 4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile is COc1cc(Oc2ccc(N3C(=O)NC(C)(C)C3=O)cc2)ccc1C#N.
What is the InChIKey of 4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile?
The InChIKey is PHHFRGHBRKBAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-19(2)17(23)22(18(24)21-19)13-5-8-14(9-6-13)26-15-7-4-12(11-20)16(10-15)25-3/h4-10H,1-3H3,(H,21,24).
What are the key properties of 4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile?
4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile has a molecular weight of 351.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenoxy]-2-methoxybenzonitrile is sourced from PubChem (CID 53241215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).