methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

C17H18N2O6 — CID 6302332

IUPACmethyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
SMILESC=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1O
InChIInChI=1S/C17H18N2O6/c1-4-5-11-6-10(8-13(24-2)15(11)21)7-12-16(22)19(17(23)18-12)9-14(20)25-3/h4,6-8,21H,1,5,9H2,2-3H3,(H,18,23)/b12-7+
InChIKeyMWGUCPUTTUGOFD-KPKJPENVSA-N
MW346.34 g/mol
LogP1.20
Rot. Bonds6

About methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate

methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 6302332) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID6302332
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Namemethyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
SMILESC=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1O
InChIInChI=1S/C17H18N2O6/c1-4-5-11-6-10(8-13(24-2)15(11)21)7-12-16(22)19(17(23)18-12)9-14(20)25-3/h4,6-8,21H,1,5,9H2,2-3H3,(H,18,23)/b12-7+
InChIKeyMWGUCPUTTUGOFD-KPKJPENVSA-N
XLogP1.20
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl 2-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6092913
5-Vanillylidenehydantoin
CID 291123
methyl 2-[(4E)-4-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 5891052
(5Z)-5-(2-hydroxy-3-methoxybenzylidene)imidazolidine-2,4-dione
CID 6922771
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 10059907
5-[(3-Hydroxy-4-methoxy-phenyl)methylidene]imidazolidine-2,4-dione
CID 317415
5-(3-Allyl-4-hydroxy-5-methoxybenzylidene)-2-thioxo-4-imidazolidinone
CID 834827
5-(3-Allyl-5-ethoxy-4-hydroxybenzylidene)-2,4-imidazolidinedione
CID 881554
4-({2-Allyl-6-ethoxy-4-[(1-ethyl-2,5-dioxo-4-imidazolidinylidene)methyl]phenoxy}methyl)benzoic acid
CID 11839301
(Z)-5-(4-Hydroxy-3-methoxybenzylidene)imidazolidine-2,4-dione
CID 7188333
5-(3-Allyl-5-ethoxy-4-hydroxybenzylidene)-3-(4-fluorobenzyl)imidazolidine-2,4-dione
CID 1233620
methyl 2-[(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6291563

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate (CID 6302332) is methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1O.
What is the InChIKey of methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is MWGUCPUTTUGOFD-KPKJPENVSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-4-5-11-6-10(8-13(24-2)15(11)21)7-12-16(22)19(17(23)18-12)9-14(20)25-3/h4,6-8,21H,1,5,9H2,2-3H3,(H,18,23)/b12-7+.
What are the key properties of methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate?
methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 346.34 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 6302332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).