5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione

C29H31FN2O7 — CID 88954578

About 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione (PubChem CID 88954578) has the molecular formula C29H31FN2O7 and a molecular weight of 538.57 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione
• PubChem CID: 88954578
• Molecular Formula: C29H31FN2O7
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.21
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione
• SMILES: CCCc1c(OCCCCN2C(=O)NC(CC)(c3ccc4c(c3)OCO4)C2=O)ccc2c(CF)cc(=O)oc12
• InChI: InChI=1S/C29H31FN2O7/c1-3-7-21-22(11-9-20-18(16-30)14-25(33)39-26(20)21)36-13-6-5-12-32-27(34)29(4-2,31-28(32)35)19-8-10-23-24(15-19)38-17-37-23/h8-11,14-15H,3-7,12-13,16-17H2,1-2H3,(H,31,35)
• InChIKey: CZVJXARLVRKCLH-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione (CID 88954578) is 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione is CCCc1c(OCCCCN2C(=O)NC(CC)(c3ccc4c(c3)OCO4)C2=O)ccc2c(CF)cc(=O)oc12.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione?

The InChIKey is CZVJXARLVRKCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O7/c1-3-7-21-22(11-9-20-18(16-30)14-25(33)39-26(20)21)36-13-6-5-12-32-27(34)29(4-2,31-28(32)35)19-8-10-23-24(15-19)38-17-37-23/h8-11,14-15H,3-7,12-13,16-17H2,1-2H3,(H,31,35).

What are the key properties of 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione?

5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione has a molecular weight of 538.57 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-5-ethyl-3-[4-[4-(fluoromethyl)-2-oxo-8-propylchromen-7-yl]oxybutyl]imidazolidine-2,4-dione is sourced from PubChem (CID 88954578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).