methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate

C20H16N2O6 — CID 6174863

IUPACmethyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESC#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1
InChIInChI=1S/C20H16N2O6/c1-3-10-27-14-6-4-13(5-7-14)11-16-18(23)22(20(25)21-16)12-15-8-9-17(28-15)19(24)26-2/h1,4-9,11H,10,12H2,2H3,(H,21,25)/b16-11-
InChIKeyVIMYHBHYFRVUSH-WJDWOHSUSA-N
MW380.36 g/mol
LogP2.17
Rot. Bonds6

About methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 6174863) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID6174863
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Namemethyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESC#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1
InChIInChI=1S/C20H16N2O6/c1-3-10-27-14-6-4-13(5-7-14)11-16-18(23)22(20(25)21-16)12-15-8-9-17(28-15)19(24)26-2/h1,4-9,11H,10,12H2,2H3,(H,21,25)/b16-11-
InChIKeyVIMYHBHYFRVUSH-WJDWOHSUSA-N
XLogP2.17
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3556117
methyl 5-[[4-[(4-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3940164
methyl 5-[[4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 5035524
methyl 5-[[(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404429
methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3886811
methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3954499
methyl 5-[[4-[(3-chloro-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3909367
methyl 5-[[(4Z)-4-[[3-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124553412
methyl 5-[[(4Z)-4-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126407836
methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124553657
2-[3-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
CID 4534007
methyl 5-[[(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124549396

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate (CID 6174863) is methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate is C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1.
What is the InChIKey of methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is VIMYHBHYFRVUSH-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-3-10-27-14-6-4-13(5-7-14)11-16-18(23)22(20(25)21-16)12-15-8-9-17(28-15)19(24)26-2/h1,4-9,11H,10,12H2,2H3,(H,21,25)/b16-11-.
What are the key properties of methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 6174863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).