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

C20H17N3O7 — CID 124550112

IUPACmethyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC#N)C2=O)o1
InChIInChI=1S/C20H17N3O7/c1-27-15-5-3-4-12(17(15)29-9-8-21)10-14-18(24)23(20(26)22-14)11-13-6-7-16(30-13)19(25)28-2/h3-7,10H,9,11H2,1-2H3,(H,22,26)/b14-10-
InChIKeyULRVQNUGNJNRCI-UVTDQMKNSA-N
MW411.37 g/mol
LogP2.07
Rot. Bonds7

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

methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 124550112) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID124550112
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Namemethyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC#N)C2=O)o1
InChIInChI=1S/C20H17N3O7/c1-27-15-5-3-4-12(17(15)29-9-8-21)10-14-18(24)23(20(26)22-14)11-13-6-7-16(30-13)19(25)28-2/h3-7,10H,9,11H2,1-2H3,(H,22,26)/b14-10-
InChIKeyULRVQNUGNJNRCI-UVTDQMKNSA-N
XLogP2.07
TPSA131.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.07
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'}

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

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Related Compounds

methyl 5-[[4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 5138938
methyl 5-[[(4E)-4-[(2-acetyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6281941
methyl 5-[[(4Z)-4-[[2,3-dibromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404845
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-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124548429
methyl 5-[[4-[[4-(cyanomethoxy)-3-ethoxy-5-prop-2-enylphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4237656
methyl 5-[[(4E)-4-[[5-chloro-3-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6106447
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-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405472

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 124550112) is methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCC#N)C2=O)o1.
What is the InChIKey of methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is ULRVQNUGNJNRCI-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-27-15-5-3-4-12(17(15)29-9-8-21)10-14-18(24)23(20(26)22-14)11-13-6-7-16(30-13)19(25)28-2/h3-7,10H,9,11H2,1-2H3,(H,22,26)/b14-10-.
What are the key properties of methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 411.37 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4Z)-4-[[2-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 124550112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).