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

C21H18BrN3O6 — CID 126130003

IUPAC(5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc([N+](=O)[O-])c3)cc2Br)C1=O
InChIInChI=1S/C21H18BrN3O6/c1-3-7-24-20(26)17(23-21(24)27)9-14-10-18(30-2)19(11-16(14)22)31-12-13-5-4-6-15(8-13)25(28)29/h3-6,8-11H,1,7,12H2,2H3,(H,23,27)/b17-9+
InChIKeyDIWIKHHIGQNVRT-RQZCQDPDSA-N
MW488.29 g/mol
LogP4.02
Rot. Bonds8

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

(5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione (PubChem CID 126130003) has the molecular formula C21H18BrN3O6 and a molecular weight of 488.29 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
PubChem CID126130003
Molecular FormulaC21H18BrN3O6
Molecular Weight488.29 g/mol
Exact Mass487.04
IUPAC Name(5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
SMILESC=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc([N+](=O)[O-])c3)cc2Br)C1=O
InChIInChI=1S/C21H18BrN3O6/c1-3-7-24-20(26)17(23-21(24)27)9-14-10-18(30-2)19(11-16(14)22)31-12-13-5-4-6-15(8-13)25(28)29/h3-6,8-11H,1,7,12H2,2H3,(H,23,27)/b17-9+
InChIKeyDIWIKHHIGQNVRT-RQZCQDPDSA-N
XLogP4.02
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126144447
2-[(4E)-4-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126248755
2-[(4E)-4-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126251423
(5E)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126130367
(5E)-5-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126197734
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126227883
2-[(4E)-4-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126101768
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1285391
(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132135
(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126129777
(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126131782
(5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126244712

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione (CID 126130003) is (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione is C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc([N+](=O)[O-])c3)cc2Br)C1=O.
What is the InChIKey of (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
The InChIKey is DIWIKHHIGQNVRT-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H18BrN3O6/c1-3-7-24-20(26)17(23-21(24)27)9-14-10-18(30-2)19(11-16(14)22)31-12-13-5-4-6-15(8-13)25(28)29/h3-6,8-11H,1,7,12H2,2H3,(H,23,27)/b17-9+.
What are the key properties of (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione?
(5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione has a molecular weight of 488.29 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione is sourced from PubChem (CID 126130003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).