(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione

C21H22N4O4 — CID 50854719

IUPAC(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
SMILESO=C1N/C(=C/c2ccn(C3CCCCC3)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O4/c26-20-19(12-16-10-11-23(13-16)17-4-2-1-3-5-17)22-21(27)24(20)14-15-6-8-18(9-7-15)25(28)29/h6-13,17H,1-5,14H2,(H,22,27)/b19-12+
InChIKeyZMZHNYVPJAMTNH-XDHOZWIPSA-N
MW394.43 g/mol
LogP3.99
Rot. Bonds5

About (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 50854719) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
PubChem CID50854719
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
SMILESO=C1N/C(=C/c2ccn(C3CCCCC3)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O4/c26-20-19(12-16-10-11-23(13-16)17-4-2-1-3-5-17)22-21(27)24(20)14-15-6-8-18(9-7-15)25(28)29/h6-13,17H,1-5,14H2,(H,22,27)/b19-12+
InChIKeyZMZHNYVPJAMTNH-XDHOZWIPSA-N
XLogP3.99
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione (CID 50854719) is (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione is O=C1N/C(=C/c2ccn(C3CCCCC3)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is ZMZHNYVPJAMTNH-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-20-19(12-16-10-11-23(13-16)17-4-2-1-3-5-17)22-21(27)24(20)14-15-6-8-18(9-7-15)25(28)29/h6-13,17H,1-5,14H2,(H,22,27)/b19-12+.
What are the key properties of (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 394.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 50854719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).