5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione

C20H20N4O7 — CID 86964787

IUPAC5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione
SMILESCc1cc(C2(C)NC(=O)N(CCCn3c(=O)oc4ccc([N+](=O)[O-])cc43)C2=O)c(C)o1
InChIInChI=1S/C20H20N4O7/c1-11-9-14(12(2)30-11)20(3)17(25)23(18(26)21-20)8-4-7-22-15-10-13(24(28)29)5-6-16(15)31-19(22)27/h5-6,9-10H,4,7-8H2,1-3H3,(H,21,26)
InChIKeyOCPXKIUAXLVLEM-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.57
Rot. Bonds6

About 5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione

5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione (PubChem CID 86964787) has the molecular formula C20H20N4O7 and a molecular weight of 428.40 g/mol. Its IUPAC name is 5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione
PubChem CID86964787
Molecular FormulaC20H20N4O7
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Name5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione
SMILESCc1cc(C2(C)NC(=O)N(CCCn3c(=O)oc4ccc([N+](=O)[O-])cc43)C2=O)c(C)o1
InChIInChI=1S/C20H20N4O7/c1-11-9-14(12(2)30-11)20(3)17(25)23(18(26)21-20)8-4-7-22-15-10-13(24(28)29)5-6-16(15)31-19(22)27/h5-6,9-10H,4,7-8H2,1-3H3,(H,21,26)
InChIKeyOCPXKIUAXLVLEM-UHFFFAOYSA-N
XLogP2.57
TPSA140.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 86964664
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one
CID 39049192
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415
5-(2,5-dimethylfuran-3-yl)-3-[2-(4-fluorophenoxy)ethyl]-5-methylimidazolidine-2,4-dione
CID 60617655
(5S)-5-(2,5-dimethylfuran-3-yl)-3,5-dimethylimidazolidine-2,4-dione
CID 95692133
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 99588923
3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964738
3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964683
3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964799

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione (CID 86964787) is 5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione is Cc1cc(C2(C)NC(=O)N(CCCn3c(=O)oc4ccc([N+](=O)[O-])cc43)C2=O)c(C)o1.
What is the InChIKey of 5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione?
The InChIKey is OCPXKIUAXLVLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O7/c1-11-9-14(12(2)30-11)20(3)17(25)23(18(26)21-20)8-4-7-22-15-10-13(24(28)29)5-6-16(15)31-19(22)27/h5-6,9-10H,4,7-8H2,1-3H3,(H,21,26).
What are the key properties of 5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione?
5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione has a molecular weight of 428.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 86964787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).