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

C24H17Br2N3O5 — CID 126244712

IUPAC(5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
SMILESO=C1N/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H17Br2N3O5/c25-19-10-17(11-20(26)22(19)34-14-16-7-4-8-18(9-16)29(32)33)12-21-23(30)28(24(31)27-21)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,27,31)/b21-12+
InChIKeyDTOAJEWHDWXIHZ-CIAFOILYSA-N
MW587.22 g/mol
LogP5.79
Rot. Bonds7

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

(5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 126244712) has the molecular formula C24H17Br2N3O5 and a molecular weight of 587.22 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
PubChem CID126244712
Molecular FormulaC24H17Br2N3O5
Molecular Weight587.22 g/mol
Exact Mass584.95
IUPAC Name(5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
SMILESO=C1N/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H17Br2N3O5/c25-19-10-17(11-20(26)22(19)34-14-16-7-4-8-18(9-16)29(32)33)12-21-23(30)28(24(31)27-21)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,27,31)/b21-12+
InChIKeyDTOAJEWHDWXIHZ-CIAFOILYSA-N
XLogP5.79
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.22
LogP ≤ 55.79
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)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126078830
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245188
(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126084456
(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126198952
(5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126016180
(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126235263
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126095507
2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid
CID 5453170
(5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126239153
methyl 5-[[(4Z)-4-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405924
(5E)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126240175
(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126241505

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione (CID 126244712) is (5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione is O=C1N/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?
The InChIKey is DTOAJEWHDWXIHZ-CIAFOILYSA-N. The full InChI is InChI=1S/C24H17Br2N3O5/c25-19-10-17(11-20(26)22(19)34-14-16-7-4-8-18(9-16)29(32)33)12-21-23(30)28(24(31)27-21)13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,27,31)/b21-12+.
What are the key properties of (5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?
(5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 587.22 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126244712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).