(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione

C17H17BrN2O4 — CID 126239898

IUPAC(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
SMILESC#CCOc1cc(Br)c(/C=C2/NC(=O)N(CCC)C2=O)cc1OC
InChIInChI=1S/C17H17BrN2O4/c1-4-6-20-16(21)13(19-17(20)22)8-11-9-14(23-3)15(10-12(11)18)24-7-5-2/h2,8-10H,4,6-7H2,1,3H3,(H,19,22)/b13-8+
InChIKeyWEOLHGCVDKIDLD-MDWZMJQESA-N
MW393.24 g/mol
LogP2.77
Rot. Bonds6

About (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione

(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione (PubChem CID 126239898) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
PubChem CID126239898
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
SMILESC#CCOc1cc(Br)c(/C=C2/NC(=O)N(CCC)C2=O)cc1OC
InChIInChI=1S/C17H17BrN2O4/c1-4-6-20-16(21)13(19-17(20)22)8-11-9-14(23-3)15(10-12(11)18)24-7-5-2/h2,8-10H,4,6-7H2,1,3H3,(H,19,22)/b13-8+
InChIKeyWEOLHGCVDKIDLD-MDWZMJQESA-N
XLogP2.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.77
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126195999
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126227883
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126179400
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245835
2-[(4E)-4-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126110992
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124533430
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6165176
2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126180879
(5E)-5-[[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126253809
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2267366
2-[(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126241416
(5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126023209

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione (CID 126239898) is (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione is C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CCC)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione?
The InChIKey is WEOLHGCVDKIDLD-MDWZMJQESA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-4-6-20-16(21)13(19-17(20)22)8-11-9-14(23-3)15(10-12(11)18)24-7-5-2/h2,8-10H,4,6-7H2,1,3H3,(H,19,22)/b13-8+.
What are the key properties of (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione?
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione has a molecular weight of 393.24 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione is sourced from PubChem (CID 126239898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).