methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate

C16H18N2O5 — CID 6369056

IUPACmethyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)N/C(=C/c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C16H18N2O5/c1-10(2)23-12-6-4-11(5-7-12)8-13-15(20)18(16(21)17-13)9-14(19)22-3/h4-8,10H,9H2,1-3H3,(H,17,21)/b13-8+
InChIKeyZUAXRGVRMYAEIE-MDWZMJQESA-N
MW318.33 g/mol
LogP1.54
Rot. Bonds5

About methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate

methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate (PubChem CID 6369056) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate
PubChem CID6369056
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Namemethyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)N/C(=C/c2ccc(OC(C)C)cc2)C1=O
InChIInChI=1S/C16H18N2O5/c1-10(2)23-12-6-4-11(5-7-12)8-13-15(20)18(16(21)17-13)9-14(19)22-3/h4-8,10H,9H2,1-3H3,(H,17,21)/b13-8+
InChIKeyZUAXRGVRMYAEIE-MDWZMJQESA-N
XLogP1.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.54
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-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate with MolForge

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Related Compounds

5-[(4-methoxyphenyl)methylidene]-3-(2-oxopropyl)imidazolidine-2,4-dione
CID 139624764
methyl 2-[4-[(4-morpholin-4-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 3641214
methyl 2-[4-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 71832654
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126251500
(5Z)-3-[(2-fluorophenyl)methyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 92955324
methyl 2-[(4E)-4-[(3-chloro-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6490231
3-(2-hexyldecyl)-5-[(4-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 54041852
methyl 2-[2,5-dioxo-4-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
CID 4045724
methyl 2-[4-[(2-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 78414890
2-[(4E)-4-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126207554
2-[4-[(4-methylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 78415108
methyl 2-[(4E)-4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6045873

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate (CID 6369056) is methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate is COC(=O)CN1C(=O)N/C(=C/c2ccc(OC(C)C)cc2)C1=O.
What is the InChIKey of methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate?
The InChIKey is ZUAXRGVRMYAEIE-MDWZMJQESA-N. The full InChI is InChI=1S/C16H18N2O5/c1-10(2)23-12-6-4-11(5-7-12)8-13-15(20)18(16(21)17-13)9-14(19)22-3/h4-8,10H,9H2,1-3H3,(H,17,21)/b13-8+.
What are the key properties of methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate?
methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate has a molecular weight of 318.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4E)-2,5-dioxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazolidin-1-yl]acetate is sourced from PubChem (CID 6369056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).