methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C24H23N3O7 — CID 4237656

IUPACmethyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESC=CCc1cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC#N
InChIInChI=1S/C24H23N3O7/c1-4-6-16-11-15(13-20(32-5-2)21(16)33-10-9-25)12-18-22(28)27(24(30)26-18)14-17-7-8-19(34-17)23(29)31-3/h4,7-8,11-13H,1,5-6,10,14H2,2-3H3,(H,26,30)
InChIKeyZTGMHCHUMDNODL-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.19
Rot. Bonds10

About methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 4237656) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID4237656
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Namemethyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESC=CCc1cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC#N
InChIInChI=1S/C24H23N3O7/c1-4-6-16-11-15(13-20(32-5-2)21(16)33-10-9-25)12-18-22(28)27(24(30)26-18)14-17-7-8-19(34-17)23(29)31-3/h4,7-8,11-13H,1,5-6,10,14H2,2-3H3,(H,26,30)
InChIKeyZTGMHCHUMDNODL-UHFFFAOYSA-N
XLogP3.19
TPSA131.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-[(4-butan-2-yloxy-3-ethoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3407684
methyl 5-[[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403204
methyl 5-[[(4Z)-4-[[3-ethoxy-4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126402598
methyl 5-[[(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405445
methyl 5-[[(4Z)-4-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403032
methyl 5-[[(4Z)-4-[[3-chloro-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403775
methyl 5-[[(4Z)-4-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404830
methyl 5-[[(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124550561
methyl 5-[[4-[[3-chloro-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4568776
methyl 5-[[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3939747
methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124550112
methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404845

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 4237656) is methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is C=CCc1cc(C=C2NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC#N.
What is the InChIKey of methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is ZTGMHCHUMDNODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7/c1-4-6-16-11-15(13-20(32-5-2)21(16)33-10-9-25)12-18-22(28)27(24(30)26-18)14-17-7-8-19(34-17)23(29)31-3/h4,7-8,11-13H,1,5-6,10,14H2,2-3H3,(H,26,30).
What are the key properties of methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 465.46 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 4237656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).