(5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione

C18H15N3O5 — CID 126204208

IUPAC(5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
SMILESCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5/c1-26-16-8-7-13(10-15(16)21(24)25)9-14-17(22)20(18(23)19-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,23)/b14-9+
InChIKeyTVKFHBYCBHCJRG-NTEUORMPSA-N
MW353.33 g/mol
LogP2.70
Rot. Bonds5

About (5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione

(5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione (PubChem CID 126204208) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
PubChem CID126204208
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name(5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
SMILESCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O5/c1-26-16-8-7-13(10-15(16)21(24)25)9-14-17(22)20(18(23)19-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,23)/b14-9+
InChIKeyTVKFHBYCBHCJRG-NTEUORMPSA-N
XLogP2.70
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.70
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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Related Compounds

(5E)-1-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2247759
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 2188994
(5E)-3-benzyl-5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6006049
3-benzyl-5-[(3-chloro-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 4084865
(5E)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126199339
(5E)-3-benzyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126212323
(5E)-3-benzyl-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]imidazolidine-2,4-dione
CID 126205934
methyl 5-[[4-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3589221
3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 4076719
(5E)-3-benzyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126212656
(5E)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126252291
(5E)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 91659291

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione (CID 126204208) is (5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione is COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione?
The InChIKey is TVKFHBYCBHCJRG-NTEUORMPSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-26-16-8-7-13(10-15(16)21(24)25)9-14-17(22)20(18(23)19-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,23)/b14-9+.
What are the key properties of (5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione?
(5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione has a molecular weight of 353.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126204208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).