3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

C23H22N4O6 — CID 112774053

IUPAC3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC(C)(c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1Cc1ccco1
InChIInChI=1S/C23H22N4O6/c1-14-11-19(15(2)25(14)12-18-5-4-10-33-18)20(28)13-26-21(29)23(3,24-22(26)30)16-6-8-17(9-7-16)27(31)32/h4-11H,12-13H2,1-3H3,(H,24,30)
InChIKeyFCXUKAXSHSBJOU-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.30
Rot. Bonds7

About 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 112774053) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
PubChem CID112774053
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC(C)(c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1Cc1ccco1
InChIInChI=1S/C23H22N4O6/c1-14-11-19(15(2)25(14)12-18-5-4-10-33-18)20(28)13-26-21(29)23(3,24-22(26)30)16-6-8-17(9-7-16)27(31)32/h4-11H,12-13H2,1-3H3,(H,24,30)
InChIKeyFCXUKAXSHSBJOU-UHFFFAOYSA-N
XLogP3.30
TPSA127.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5R)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180197
3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 4804597
(5R,6R)-3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2110738
(5R)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7242269
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631098
3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7850141
(5R)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2580160
3-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-(4-propylphenyl)imidazolidine-2,4-dione
CID 46815456
(5S)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7178308
1-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626457
(5R)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 41141338
(5S)-3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7178272

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione (CID 112774053) is 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione is Cc1cc(C(=O)CN2C(=O)NC(C)(c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1Cc1ccco1.
What is the InChIKey of 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is FCXUKAXSHSBJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-14-11-19(15(2)25(14)12-18-5-4-10-33-18)20(28)13-26-21(29)23(3,24-22(26)30)16-6-8-17(9-7-16)27(31)32/h4-11H,12-13H2,1-3H3,(H,24,30).
What are the key properties of 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione?
3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 450.45 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 112774053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).