1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione

C20H19N3O7 — CID 8606393

IUPAC1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
SMILESCCOc1ccc(N2C(=O)C(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC
InChIInChI=1S/C20H19N3O7/c1-3-29-16-10-9-15(11-17(16)30-4-2)22-19(25)18(24)21(20(22)26)12-13-5-7-14(8-6-13)23(27)28/h5-11H,3-4,12H2,1-2H3
InChIKeyFHGWDTRJJLCTNK-UHFFFAOYSA-N
MW413.39 g/mol
LogP2.89
Rot. Bonds8

About 1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione

1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione (PubChem CID 8606393) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
PubChem CID8606393
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
SMILESCCOc1ccc(N2C(=O)C(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC
InChIInChI=1S/C20H19N3O7/c1-3-29-16-10-9-15(11-17(16)30-4-2)22-19(25)18(24)21(20(22)26)12-13-5-7-14(8-6-13)23(27)28/h5-11H,3-4,12H2,1-2H3
InChIKeyFHGWDTRJJLCTNK-UHFFFAOYSA-N
XLogP2.89
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione (CID 8606393) is 1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione is CCOc1ccc(N2C(=O)C(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione?
The InChIKey is FHGWDTRJJLCTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c1-3-29-16-10-9-15(11-17(16)30-4-2)22-19(25)18(24)21(20(22)26)12-13-5-7-14(8-6-13)23(27)28/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione?
1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione has a molecular weight of 413.39 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 8606393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).