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

C20H18N2O8 — CID 5138938

IUPACmethyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3cccc(OC)c3OC(C)=O)C2=O)o1
InChIInChI=1S/C20H18N2O8/c1-11(23)29-17-12(5-4-6-15(17)27-2)9-14-18(24)22(20(26)21-14)10-13-7-8-16(30-13)19(25)28-3/h4-9H,10H2,1-3H3,(H,21,26)
InChIKeyIBNXTILULHUKRI-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.09
Rot. Bonds6

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

methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 5138938) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID5138938
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Namemethyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3cccc(OC)c3OC(C)=O)C2=O)o1
InChIInChI=1S/C20H18N2O8/c1-11(23)29-17-12(5-4-6-15(17)27-2)9-14-18(24)22(20(26)21-14)10-13-7-8-16(30-13)19(25)28-3/h4-9H,10H2,1-3H3,(H,21,26)
InChIKeyIBNXTILULHUKRI-UHFFFAOYSA-N
XLogP2.09
TPSA124.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 5-[[(4E)-4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6281941
methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124550112
4-[[2-methoxy-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126404235
methyl 5-[[(4E)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405853
methyl 5-[[(4Z)-4-[[3-methoxy-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404079
methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124553657
methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405793
methyl 5-[[4-[(4-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3940164
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-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124550237
methyl 5-[[(4Z)-4-[(2-methoxynaphthalen-1-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6278722
methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126414952

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 5138938) is methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)NC(=Cc3cccc(OC)c3OC(C)=O)C2=O)o1.
What is the InChIKey of methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is IBNXTILULHUKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O8/c1-11(23)29-17-12(5-4-6-15(17)27-2)9-14-18(24)22(20(26)21-14)10-13-7-8-16(30-13)19(25)28-3/h4-9H,10H2,1-3H3,(H,21,26).
What are the key properties of methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 414.37 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 5138938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).