3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione

C29H33N3O4 — CID 3452355

About 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione

3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione (PubChem CID 3452355) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione
• PubChem CID: 3452355
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione
• SMILES: COCC(C)n1c(C)cc(C(=O)CN2C(=O)NC(c3ccc(C)cc3)(c3ccc(C)cc3)C2=O)c1C
• InChI: InChI=1S/C29H33N3O4/c1-18-7-11-23(12-8-18)29(24-13-9-19(2)10-14-24)27(34)31(28(35)30-29)16-26(33)25-15-20(3)32(22(25)5)21(4)17-36-6/h7-15,21H,16-17H2,1-6H3,(H,30,35)
• InChIKey: JVCQQPPYVTZTEY-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione?

The IUPAC name of 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione (CID 3452355) is 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione.

What is the SMILES notation for 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione?

The canonical SMILES for 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione is COCC(C)n1c(C)cc(C(=O)CN2C(=O)NC(c3ccc(C)cc3)(c3ccc(C)cc3)C2=O)c1C.

What is the InChIKey of 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione?

The InChIKey is JVCQQPPYVTZTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-18-7-11-23(12-8-18)29(24-13-9-19(2)10-14-24)27(34)31(28(35)30-29)16-26(33)25-15-20(3)32(22(25)5)21(4)17-36-6/h7-15,21H,16-17H2,1-6H3,(H,30,35).

What are the key properties of 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione?

3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione has a molecular weight of 487.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-bis(4-methylphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 3452355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).