5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione

C25H22N2O6 — CID 4876835

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione
SMILESCC1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2cc(=O)oc3cc4c(cc23)CCC4)C1=O
InChIInChI=1S/C25H22N2O6/c1-25(17-5-6-19-21(12-17)32-8-7-31-19)23(29)27(24(30)26-25)13-16-11-22(28)33-20-10-15-4-2-3-14(15)9-18(16)20/h5-6,9-12H,2-4,7-8,13H2,1H3,(H,26,30)
InChIKeyMJJIGBPQHPTTEJ-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.02
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione (PubChem CID 4876835) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione
PubChem CID4876835
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione
SMILESCC1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2cc(=O)oc3cc4c(cc23)CCC4)C1=O
InChIInChI=1S/C25H22N2O6/c1-25(17-5-6-19-21(12-17)32-8-7-31-19)23(29)27(24(30)26-25)13-16-11-22(28)33-20-10-15-4-2-3-14(15)9-18(16)20/h5-6,9-12H,2-4,7-8,13H2,1H3,(H,26,30)
InChIKeyMJJIGBPQHPTTEJ-UHFFFAOYSA-N
XLogP3.02
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione (CID 4876835) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione is CC1(c2ccc3c(c2)OCCO3)NC(=O)N(Cc2cc(=O)oc3cc4c(cc23)CCC4)C1=O.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is MJJIGBPQHPTTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-25(17-5-6-19-21(12-17)32-8-7-31-19)23(29)27(24(30)26-25)13-16-11-22(28)33-20-10-15-4-2-3-14(15)9-18(16)20/h5-6,9-12H,2-4,7-8,13H2,1H3,(H,26,30).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 446.46 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 4876835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).