5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione

C22H23ClN2O4 — CID 55327606

IUPAC5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
SMILESCCCCC1(c2ccccc2)NC(=O)N(Cc2cc(Cl)cc3c2OCOC3)C1=O
InChIInChI=1S/C22H23ClN2O4/c1-2-3-9-22(17-7-5-4-6-8-17)20(26)25(21(27)24-22)12-15-10-18(23)11-16-13-28-14-29-19(15)16/h4-8,10-11H,2-3,9,12-14H2,1H3,(H,24,27)
InChIKeyHDJTWGXPLKFHIS-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.34
Rot. Bonds6

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

5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione (PubChem CID 55327606) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
PubChem CID55327606
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
SMILESCCCCC1(c2ccccc2)NC(=O)N(Cc2cc(Cl)cc3c2OCOC3)C1=O
InChIInChI=1S/C22H23ClN2O4/c1-2-3-9-22(17-7-5-4-6-8-17)20(26)25(21(27)24-22)12-15-10-18(23)11-16-13-28-14-29-19(15)16/h4-8,10-11H,2-3,9,12-14H2,1H3,(H,24,27)
InChIKeyHDJTWGXPLKFHIS-UHFFFAOYSA-N
XLogP4.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione with MolForge

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Related Compounds

(5R)-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 2106336
(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 2667138
3-benzyl-5-nonyl-5-phenylimidazolidine-2,4-dione
CID 11417958
3-benzyl-5-(3-chlorophenyl)-5-heptylimidazolidine-2,4-dione
CID 70690995
(5R)-3-[(4-chlorophenyl)methyl]-5-phenyl-5-propylimidazolidine-2,4-dione
CID 2585401
(5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 7639986
5-butyl-5-phenyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 24670860
(3S)-5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 97319056
5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075626
2-[(4S)-4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 2481522
5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 46633736
(5R)-3-[(2-fluorophenyl)methyl]-5-phenyl-5-propylimidazolidine-2,4-dione
CID 2585387

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione?
The IUPAC name of 5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione (CID 55327606) is 5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for 5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for 5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione is CCCCC1(c2ccccc2)NC(=O)N(Cc2cc(Cl)cc3c2OCOC3)C1=O.
What is the InChIKey of 5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione?
The InChIKey is HDJTWGXPLKFHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-2-3-9-22(17-7-5-4-6-8-17)20(26)25(21(27)24-22)12-15-10-18(23)11-16-13-28-14-29-19(15)16/h4-8,10-11H,2-3,9,12-14H2,1H3,(H,24,27).
What are the key properties of 5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione?
5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione has a molecular weight of 414.89 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 55327606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).