(4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione

C21H21BrN2O4 — CID 41155641

About (4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione

(4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 41155641) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is (4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: (4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
• PubChem CID: 41155641
• Molecular Formula: C21H21BrN2O4
• Molecular Weight: 445.31 g/mol
• Exact Mass: 444.07
• IUPAC Name: (4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
• SMILES: COc1cc(Br)c(CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1OC
• InChI: InChI=1S/C21H21BrN2O4/c1-27-17-10-14(16(22)11-18(17)28-2)12-24-19(25)21(23-20(24)26)9-5-7-13-6-3-4-8-15(13)21/h3-4,6,8,10-11H,5,7,9,12H2,1-2H3,(H,23,26)/t21-/m0/s1
• InChIKey: QZANELCJBMHUPC-NRFANRHFSA-N
• XLogP: 3.75
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.31
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione?

The IUPAC name of (4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione (CID 41155641) is (4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione.

What is the SMILES notation for (4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione?

The canonical SMILES for (4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione is COc1cc(Br)c(CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1OC.

What is the InChIKey of (4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione?

The InChIKey is QZANELCJBMHUPC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-27-17-10-14(16(22)11-18(17)28-2)12-24-19(25)21(23-20(24)26)9-5-7-13-6-3-4-8-15(13)21/h3-4,6,8,10-11H,5,7,9,12H2,1-2H3,(H,23,26)/t21-/m0/s1.

What are the key properties of (4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione?

(4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 445.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3'-[(2-bromo-4,5-dimethoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 41155641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).