(5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione

C20H17N3O4 — CID 126238521

IUPAC(5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione
SMILESCc1cccc(CN2C(=O)N/C(=C/C=C/c3ccccc3[N+](=O)[O-])C2=O)c1
InChIInChI=1S/C20H17N3O4/c1-14-6-4-7-15(12-14)13-22-19(24)17(21-20(22)25)10-5-9-16-8-2-3-11-18(16)23(26)27/h2-12H,13H2,1H3,(H,21,25)/b9-5+,17-10+
InChIKeyQCAOPEAAFCSKPD-UZDRLMGYSA-N
MW363.37 g/mol
LogP3.55
Rot. Bonds5

About (5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione

(5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione (PubChem CID 126238521) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is (5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione
PubChem CID126238521
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name(5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione
SMILESCc1cccc(CN2C(=O)N/C(=C/C=C/c3ccccc3[N+](=O)[O-])C2=O)c1
InChIInChI=1S/C20H17N3O4/c1-14-6-4-7-15(12-14)13-22-19(24)17(21-20(22)25)10-5-9-16-8-2-3-11-18(16)23(26)27/h2-12H,13H2,1H3,(H,21,25)/b9-5+,17-10+
InChIKeyQCAOPEAAFCSKPD-UZDRLMGYSA-N
XLogP3.55
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(5E)-5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126241069
(5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126241120
(5E)-5-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]-3-phenylimidazolidine-2,4-dione
CID 2300363
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 24510405
5-[(4-hydroxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 848307
formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione
CID 178053147
1-(4-methylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1353399
(5E)-1-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180156
(5E)-5-[(1-ethylindol-3-yl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 5429451
5-[(5-benzyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 75193835
(5E)-3-[(4-methylphenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126235278
(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126248453

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione (CID 126238521) is (5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione is Cc1cccc(CN2C(=O)N/C(=C/C=C/c3ccccc3[N+](=O)[O-])C2=O)c1.
What is the InChIKey of (5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione?
The InChIKey is QCAOPEAAFCSKPD-UZDRLMGYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-14-6-4-7-15(12-14)13-22-19(24)17(21-20(22)25)10-5-9-16-8-2-3-11-18(16)23(26)27/h2-12H,13H2,1H3,(H,21,25)/b9-5+,17-10+.
What are the key properties of (5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione?
(5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione has a molecular weight of 363.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(3-methylphenyl)methyl]-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126238521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).