(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione

C25H21N3O6 — CID 2667138

IUPAC(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
SMILESO=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C25H21N3O6/c29-23-25(20-9-5-2-6-10-20,13-17-7-3-1-4-8-17)26-24(30)27(23)14-18-11-21(28(31)32)12-19-15-33-16-34-22(18)19/h1-12H,13-16H2,(H,26,30)/t25-/m0/s1
InChIKeyRQRYGULYGACHMC-VWLOTQADSA-N
MW459.46 g/mol
LogP3.65
Rot. Bonds6

About (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione

(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione (PubChem CID 2667138) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
PubChem CID2667138
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
SMILESO=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C25H21N3O6/c29-23-25(20-9-5-2-6-10-20,13-17-7-3-1-4-8-17)26-24(30)27(23)14-18-11-21(28(31)32)12-19-15-33-16-34-22(18)19/h1-12H,13-16H2,(H,26,30)/t25-/m0/s1
InChIKeyRQRYGULYGACHMC-VWLOTQADSA-N
XLogP3.65
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075626
5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 46633736
(5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 2105463
(5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 7639986
(5S)-5-benzyl-3-[(2-nitrophenyl)methyl]-5-phenylimidazolidine-2,4-dione
CID 7637567
5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 5033670
(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 2428105
5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 55327606
N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1,2-diphenylethanamine
CID 16595049
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280
(5S)-5-benzyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-5-phenylimidazolidine-2,4-dione
CID 41305462
(5S)-5-benzyl-3-[(4-methylphenyl)methyl]-5-phenylimidazolidine-2,4-dione
CID 7240287

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione (CID 2667138) is (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione is O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione?
The InChIKey is RQRYGULYGACHMC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21N3O6/c29-23-25(20-9-5-2-6-10-20,13-17-7-3-1-4-8-17)26-24(30)27(23)14-18-11-21(28(31)32)12-19-15-33-16-34-22(18)19/h1-12H,13-16H2,(H,26,30)/t25-/m0/s1.
What are the key properties of (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione?
(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione has a molecular weight of 459.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 2667138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).