methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C18H14BrClN2O7 — CID 5145371

IUPACmethyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3cc(OC)c(O)c(Cl)c3Br)C2=O)o1
InChIInChI=1S/C18H14BrClN2O7/c1-27-12-6-8(13(19)14(20)15(12)23)5-10-16(24)22(18(26)21-10)7-9-3-4-11(29-9)17(25)28-2/h3-6,23H,7H2,1-2H3,(H,21,26)
InChIKeyGIQAFSWACZGYDF-UHFFFAOYSA-N
MW485.67 g/mol
LogP3.29
Rot. Bonds5

About methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 5145371) has the molecular formula C18H14BrClN2O7 and a molecular weight of 485.67 g/mol. Its IUPAC name is methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID5145371
Molecular FormulaC18H14BrClN2O7
Molecular Weight485.67 g/mol
Exact Mass483.97
IUPAC Namemethyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3cc(OC)c(O)c(Cl)c3Br)C2=O)o1
InChIInChI=1S/C18H14BrClN2O7/c1-27-12-6-8(13(19)14(20)15(12)23)5-10-16(24)22(18(26)21-10)7-9-3-4-11(29-9)17(25)28-2/h3-6,23H,7H2,1-2H3,(H,21,26)
InChIKeyGIQAFSWACZGYDF-UHFFFAOYSA-N
XLogP3.29
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124554268
methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126402608
methyl 5-[[(4Z)-4-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404601
methyl 5-[[(4Z)-4-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403753
methyl 5-[[(4Z)-4-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403528
methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404253
methyl 5-[[(4Z)-4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124550237
methyl 5-[[(4Z)-4-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124551484
methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126407000
methyl 5-[[(4Z)-4-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405852
methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404845
methyl 5-[[(4Z)-4-[[2-bromo-5-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404629

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 5145371) is methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)NC(=Cc3cc(OC)c(O)c(Cl)c3Br)C2=O)o1.
What is the InChIKey of methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is GIQAFSWACZGYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN2O7/c1-27-12-6-8(13(19)14(20)15(12)23)5-10-16(24)22(18(26)21-10)7-9-3-4-11(29-9)17(25)28-2/h3-6,23H,7H2,1-2H3,(H,21,26).
What are the key properties of methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 485.67 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 5145371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).