(E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one

C13H16N2O3 — CID 141304579

IUPAC(E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCNC2)ccc1O
InChIInChI=1S/C13H16N2O3/c1-18-12-8-10(2-4-11(12)16)3-5-13(17)15-7-6-14-9-15/h2-5,8,14,16H,6-7,9H2,1H3/b5-3+
InChIKeyCLJLIOYDASBAHP-HWKANZROSA-N
MW248.28 g/mol
LogP0.80
Rot. Bonds3

About (E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one

(E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one (PubChem CID 141304579) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one
PubChem CID141304579
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCNC2)ccc1O
InChIInChI=1S/C13H16N2O3/c1-18-12-8-10(2-4-11(12)16)3-5-13(17)15-7-6-14-9-15/h2-5,8,14,16H,6-7,9H2,1H3/b5-3+
InChIKeyCLJLIOYDASBAHP-HWKANZROSA-N
XLogP0.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one (CID 141304579) is (E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCNC2)ccc1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one?
The InChIKey is CLJLIOYDASBAHP-HWKANZROSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-12-8-10(2-4-11(12)16)3-5-13(17)15-7-6-14-9-15/h2-5,8,14,16H,6-7,9H2,1H3/b5-3+.
What are the key properties of (E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one?
(E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one has a molecular weight of 248.28 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxyphenyl)-1-imidazolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 141304579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).