5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione

C22H18N2O6 — CID 2998178

IUPAC5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione
SMILESCc1ccc2c(CN3C(=O)NC(C)(c4ccc5c(c4)OCO5)C3=O)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O6/c1-12-3-5-15-13(8-19(25)30-17(15)7-12)10-24-20(26)22(2,23-21(24)27)14-4-6-16-18(9-14)29-11-28-16/h3-9H,10-11H2,1-2H3,(H,23,27)
InChIKeyLQNJPWDNUPSRIA-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.80
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione (PubChem CID 2998178) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione
PubChem CID2998178
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione
SMILESCc1ccc2c(CN3C(=O)NC(C)(c4ccc5c(c4)OCO5)C3=O)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O6/c1-12-3-5-15-13(8-19(25)30-17(15)7-12)10-24-20(26)22(2,23-21(24)27)14-4-6-16-18(9-14)29-11-28-16/h3-9H,10-11H2,1-2H3,(H,23,27)
InChIKeyLQNJPWDNUPSRIA-UHFFFAOYSA-N
XLogP2.80
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.80
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-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione (CID 2998178) is 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione is Cc1ccc2c(CN3C(=O)NC(C)(c4ccc5c(c4)OCO5)C3=O)cc(=O)oc2c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is LQNJPWDNUPSRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-12-3-5-15-13(8-19(25)30-17(15)7-12)10-24-20(26)22(2,23-21(24)27)14-4-6-16-18(9-14)29-11-28-16/h3-9H,10-11H2,1-2H3,(H,23,27).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione?
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 406.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(7-methyl-2-oxochromen-4-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 2998178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).