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

C19H16N2O7 — CID 124553657

IUPACmethyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC(C)=O)c3)C2=O)o1
InChIInChI=1S/C19H16N2O7/c1-11(22)27-13-5-3-4-12(8-13)9-15-17(23)21(19(25)20-15)10-14-6-7-16(28-14)18(24)26-2/h3-9H,10H2,1-2H3,(H,20,25)/b15-9-
InChIKeyPQTBUAWABKGFMP-DHDCSXOGSA-N
MW384.34 g/mol
LogP2.08
Rot. Bonds5

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

methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 124553657) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID124553657
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Namemethyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC(C)=O)c3)C2=O)o1
InChIInChI=1S/C19H16N2O7/c1-11(22)27-13-5-3-4-12(8-13)9-15-17(23)21(19(25)20-15)10-14-6-7-16(28-14)18(24)26-2/h3-9H,10H2,1-2H3,(H,20,25)/b15-9-
InChIKeyPQTBUAWABKGFMP-DHDCSXOGSA-N
XLogP2.08
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-[(4-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3940164
methyl 5-[[(4Z)-4-[[3-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124553412
2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
CID 4534007
methyl 5-[[4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3552984
4-[[3-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6180379
methyl 5-[[(4Z)-4-[(4-acetyloxy-3,5-dibromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405793
methyl 5-[[(4Z)-4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403964
methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3954499
methyl 5-[[(4E)-4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6281941
methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 5138938
methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3539229
methyl 5-[[4-[(3-chloro-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3909367

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 124553657) is methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC(C)=O)c3)C2=O)o1.
What is the InChIKey of methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is PQTBUAWABKGFMP-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H16N2O7/c1-11(22)27-13-5-3-4-12(8-13)9-15-17(23)21(19(25)20-15)10-14-6-7-16(28-14)18(24)26-2/h3-9H,10H2,1-2H3,(H,20,25)/b15-9-.
What are the key properties of methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 384.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 124553657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).