(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione

C19H16BrN3O6 — CID 126198952

IUPAC(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
SMILESCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16BrN3O6/c1-22-18(24)15(21-19(22)25)8-12-7-14(20)17(16(9-12)28-2)29-10-11-4-3-5-13(6-11)23(26)27/h3-9H,10H2,1-2H3,(H,21,25)/b15-8+
InChIKeyZTWHBEAIGQRRMU-OVCLIPMQSA-N
MW462.26 g/mol
LogP3.47
Rot. Bonds6

About (5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione

(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione (PubChem CID 126198952) has the molecular formula C19H16BrN3O6 and a molecular weight of 462.26 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
PubChem CID126198952
Molecular FormulaC19H16BrN3O6
Molecular Weight462.26 g/mol
Exact Mass461.02
IUPAC Name(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
SMILESCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16BrN3O6/c1-22-18(24)15(21-19(22)25)8-12-7-14(20)17(16(9-12)28-2)29-10-11-4-3-5-13(6-11)23(26)27/h3-9H,10H2,1-2H3,(H,21,25)/b15-8+
InChIKeyZTWHBEAIGQRRMU-OVCLIPMQSA-N
XLogP3.47
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126095507
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126087504
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126198747
(5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126244712
(5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126078830
(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126084456
2-[(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126133931
(5Z)-5-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 2271649
3-[[(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21227804
(4Z)-4-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19665080
(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126200953
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126061092

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione (CID 126198952) is (5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione is COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione?
The InChIKey is ZTWHBEAIGQRRMU-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H16BrN3O6/c1-22-18(24)15(21-19(22)25)8-12-7-14(20)17(16(9-12)28-2)29-10-11-4-3-5-13(6-11)23(26)27/h3-9H,10H2,1-2H3,(H,21,25)/b15-8+.
What are the key properties of (5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione?
(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione has a molecular weight of 462.26 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione is sourced from PubChem (CID 126198952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).