(5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione

C21H21ClN2O6 — CID 2106336

IUPAC(5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc([C@@]2(C)NC(=O)N(Cc3cc(Cl)cc4c3OCOC4)C2=O)cc1OC
InChIInChI=1S/C21H21ClN2O6/c1-21(14-4-5-16(27-2)17(8-14)28-3)19(25)24(20(26)23-21)9-12-6-15(22)7-13-10-29-11-30-18(12)13/h4-8H,9-11H2,1-3H3,(H,23,26)/t21-/m1/s1
InChIKeyXFEHRXYGNIXIBQ-OAQYLSRUSA-N
MW432.86 g/mol
LogP3.19
Rot. Bonds5

About (5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione

(5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione (PubChem CID 2106336) has the molecular formula C21H21ClN2O6 and a molecular weight of 432.86 g/mol. Its IUPAC name is (5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
PubChem CID2106336
Molecular FormulaC21H21ClN2O6
Molecular Weight432.86 g/mol
Exact Mass432.11
IUPAC Name(5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc([C@@]2(C)NC(=O)N(Cc3cc(Cl)cc4c3OCOC4)C2=O)cc1OC
InChIInChI=1S/C21H21ClN2O6/c1-21(14-4-5-16(27-2)17(8-14)28-3)19(25)24(20(26)23-21)9-12-6-15(22)7-13-10-29-11-30-18(12)13/h4-8H,9-11H2,1-3H3,(H,23,26)/t21-/m1/s1
InChIKeyXFEHRXYGNIXIBQ-OAQYLSRUSA-N
XLogP3.19
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 46633736
3-[(4-chlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 17458173
5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 55327606
5-(3,4-dimethoxyphenyl)-3-ethyl-5-methylimidazolidine-2,4-dione
CID 42915163
(5S)-3-[(2-chloro-4-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 40811441
(5S)-3-[(2,6-dichlorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 7987019
5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075626
5-(3,4-dimethoxyphenyl)-3-[(2,5-dimethylphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 18079330
5-(3,4-dimethoxyphenyl)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 47094335
3-(2-aminoethyl)-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 82147846
3-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 24593361
5-(3,4-dimethoxyphenyl)-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 18166894

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione (CID 2106336) is (5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione is COc1ccc([C@@]2(C)NC(=O)N(Cc3cc(Cl)cc4c3OCOC4)C2=O)cc1OC.
What is the InChIKey of (5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione?
The InChIKey is XFEHRXYGNIXIBQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21ClN2O6/c1-21(14-4-5-16(27-2)17(8-14)28-3)19(25)24(20(26)23-21)9-12-6-15(22)7-13-10-29-11-30-18(12)13/h4-8H,9-11H2,1-3H3,(H,23,26)/t21-/m1/s1.
What are the key properties of (5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione?
(5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione has a molecular weight of 432.86 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 2106336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).