methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate

C23H18N2O5 — CID 126249651

IUPACmethyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)o1
InChIInChI=1S/C23H18N2O5/c1-29-22(27)18-10-6-5-9-17(18)20-12-11-16(30-20)13-19-21(26)25(23(28)24-19)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,28)/b19-13+
InChIKeyYWWLHVAHLKHNGU-CPNJWEJPSA-N
MW402.41 g/mol
LogP3.83
Rot. Bonds5

About methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate

methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 126249651) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
PubChem CID126249651
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Namemethyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)o1
InChIInChI=1S/C23H18N2O5/c1-29-22(27)18-10-6-5-9-17(18)20-12-11-16(30-20)13-19-21(26)25(23(28)24-19)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,28)/b19-13+
InChIKeyYWWLHVAHLKHNGU-CPNJWEJPSA-N
XLogP3.83
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

methyl 2-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 126144409
(5Z)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]imidazolidine-2,4-dione
CID 126203245
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoic acid
CID 7325155
4-[5-[(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
CID 146482864
3-benzyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 1209510
4-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126204116
methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126133341
3-[5-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 7321399
methyl 5-[[(4Z)-4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6184448
methyl 2-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2178482
4-chloro-3-[5-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 126229004
2-chloro-5-[5-[[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3604096

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate (CID 126249651) is methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)o1.
What is the InChIKey of methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is YWWLHVAHLKHNGU-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-29-22(27)18-10-6-5-9-17(18)20-12-11-16(30-20)13-19-21(26)25(23(28)24-19)14-15-7-3-2-4-8-15/h2-13H,14H2,1H3,(H,24,28)/b19-13+.
What are the key properties of methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate?
methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 402.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126249651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).