methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate

C16H18N2O4 — CID 132584109

IUPACmethyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1N1C(=O)NC(C(C)C)C1=O
InChIInChI=1S/C16H18N2O4/c1-10(2)14-15(20)18(16(21)17-14)12-7-5-4-6-11(12)8-9-13(19)22-3/h4-10,14H,1-3H3,(H,17,21)/b9-8+
InChIKeyYFEXJSBDYICFDS-CMDGGOBGSA-N
MW302.33 g/mol
LogP1.95
Rot. Bonds4

About methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate

methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate (PubChem CID 132584109) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate
PubChem CID132584109
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1N1C(=O)NC(C(C)C)C1=O
InChIInChI=1S/C16H18N2O4/c1-10(2)14-15(20)18(16(21)17-14)12-7-5-4-6-11(12)8-9-13(19)22-3/h4-10,14H,1-3H3,(H,17,21)/b9-8+
InChIKeyYFEXJSBDYICFDS-CMDGGOBGSA-N
XLogP1.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enoate
CID 67492674
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate
CID 145156916
(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 143212299
methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898
propan-2-yl 2-(2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)propanoate
CID 110832299
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate (CID 132584109) is methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1N1C(=O)NC(C(C)C)C1=O.
What is the InChIKey of methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate?
The InChIKey is YFEXJSBDYICFDS-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10(2)14-15(20)18(16(21)17-14)12-7-5-4-6-11(12)8-9-13(19)22-3/h4-10,14H,1-3H3,(H,17,21)/b9-8+.
What are the key properties of methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate?
methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate has a molecular weight of 302.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 132584109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).