(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one

C22H23N3O3 — CID 168727613

IUPAC(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)/C(=C/c2ccc(N(C)CCO)cc2)N=C1/C=C/c1ccc(O)cc1
InChIInChI=1S/C22H23N3O3/c1-24(13-14-26)18-8-3-17(4-9-18)15-20-22(28)25(2)21(23-20)12-7-16-5-10-19(27)11-6-16/h3-12,15,26-27H,13-14H2,1-2H3/b12-7+,20-15-
InChIKeyHINCUCVYPVIONV-JSNWSPKXSA-N
MW377.44 g/mol
LogP2.75
Rot. Bonds6

About (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one

(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one (PubChem CID 168727613) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one
PubChem CID168727613
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one
SMILESCN1C(=O)/C(=C/c2ccc(N(C)CCO)cc2)N=C1/C=C/c1ccc(O)cc1
InChIInChI=1S/C22H23N3O3/c1-24(13-14-26)18-8-3-17(4-9-18)15-20-22(28)25(2)21(23-20)12-7-16-5-10-19(27)11-6-16/h3-12,15,26-27H,13-14H2,1-2H3/b12-7+,20-15-
InChIKeyHINCUCVYPVIONV-JSNWSPKXSA-N
XLogP2.75
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-[(E)-prop-1-enyl]imidazol-4-one
CID 70809012
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,3-dimethyl(213C)imidazol-4-one
CID 101181572
(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(E)-2-phenylethenyl]imidazol-4-one
CID 102212910
2-[N-methyl-4-[(E)-2-(4-nitrosophenyl)ethenyl]anilino]ethanol
CID 89185044
(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-1-methyl-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 168859400
(5E)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-1-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 163723066
2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 22450759
tert-butyl 2-[(4Z)-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxoimidazol-1-yl]acetate
CID 139475645
(4Z)-4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-phenylethenyl]-1,3-oxazol-5-one
CID 5431461
2-[N-methyl-4-[(E)-2-pyrimidin-4-ylethenyl]anilino]ethanol
CID 121267836
(E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873192
(3Z)-1-hydroxy-3-[(4-hydroxyphenyl)methylidene]-5-methylpyrazine-2,6-dione
CID 102336927

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one?
The IUPAC name of (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one (CID 168727613) is (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one?
The canonical SMILES for (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one is CN1C(=O)/C(=C/c2ccc(N(C)CCO)cc2)N=C1/C=C/c1ccc(O)cc1.
What is the InChIKey of (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one?
The InChIKey is HINCUCVYPVIONV-JSNWSPKXSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-24(13-14-26)18-8-3-17(4-9-18)15-20-22(28)25(2)21(23-20)12-7-16-5-10-19(27)11-6-16/h3-12,15,26-27H,13-14H2,1-2H3/b12-7+,20-15-.
What are the key properties of (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one?
(5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one has a molecular weight of 377.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 168727613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).