(2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+)

C28H22N3O2Y+2 — CID 20740673

IUPAC(2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+)
SMILESCc1[c-]c(C)c(/C=C2/N=C3C(Cc4ccccc4)=NC(c4ccc(O)cc4)=CN3C2=O)cc1.[Y+3]
InChIInChI=1S/C28H22N3O2.Y/c1-18-8-9-22(19(2)14-18)16-25-28(33)31-17-26(21-10-12-23(32)13-11-21)29-24(27(31)30-25)15-20-6-4-3-5-7-20;/h3-13,16-17,32H,15H2,1-2H3;/q-1;+3/b25-16+;
InChIKeyBHJXSSMLNOXQSK-SRTPWMEPSA-N
MW521.41 g/mol
LogP5.08
Rot. Bonds4

About (2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+)

(2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+) (PubChem CID 20740673) has the molecular formula C28H22N3O2Y+2 and a molecular weight of 521.41 g/mol. Its IUPAC name is (2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+).

Molecular Properties

Compound Name(2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+)
PubChem CID20740673
Molecular FormulaC28H22N3O2Y+2
Molecular Weight521.41 g/mol
Exact Mass521.08
IUPAC Name(2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+)
SMILESCc1[c-]c(C)c(/C=C2/N=C3C(Cc4ccccc4)=NC(c4ccc(O)cc4)=CN3C2=O)cc1.[Y+3]
InChIInChI=1S/C28H22N3O2.Y/c1-18-8-9-22(19(2)14-18)16-25-28(33)31-17-26(21-10-12-23(32)13-11-21)29-24(27(31)30-25)15-20-6-4-3-5-7-20;/h3-13,16-17,32H,15H2,1-2H3;/q-1;+3/b25-16+;
InChIKeyBHJXSSMLNOXQSK-SRTPWMEPSA-N
XLogP5.08
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+) with MolForge

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Related Compounds

2-(2-Hydroxy-phenyl)-6-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135494510
Aequorin
CID 2829
8-Benzyl-2-hydroxy-2-(4-hydroxy-benzyl)-6-(4-hydroxy-phenyl)-2H-imidazo[1,2-A]pyrazin-3-one
CID 5287994
c2-Hydroperoxy-coelenterazine
CID 5288011
2-(4-hydroxyphenyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 23625669
7-(2-Hydroxyphenyl)-2-phenylpyrido[1,2-a]pyrimidin-4-one
CID 155562234
(2Z)-8-benzyl-2-[(2-fluorophenyl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one
CID 101164052
(2Z)-8-benzyl-2-[(2,4-difluorophenyl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one
CID 101809708
(2Z)-8-benzyl-2-[(2,6-difluorophenyl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one
CID 101809709
Dehydrocoelenterazine
CID 131841504
(z)-4-(2-(Difluoroboryl)-4-hydroxybenzylidene)-1-methyl-2-phenyl-1h-imidazol-5(4h)-one
CID 134159566
8-Benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-one
CID 2507

Frequently Asked Questions

What is the IUPAC name of (2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+)?
The IUPAC name of (2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+) (CID 20740673) is (2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+).
What is the SMILES notation for (2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+)?
The canonical SMILES for (2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+) is Cc1[c-]c(C)c(/C=C2/N=C3C(Cc4ccccc4)=NC(c4ccc(O)cc4)=CN3C2=O)cc1.[Y+3].
What is the InChIKey of (2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+)?
The InChIKey is BHJXSSMLNOXQSK-SRTPWMEPSA-N. The full InChI is InChI=1S/C28H22N3O2.Y/c1-18-8-9-22(19(2)14-18)16-25-28(33)31-17-26(21-10-12-23(32)13-11-21)29-24(27(31)30-25)15-20-6-4-3-5-7-20;/h3-13,16-17,32H,15H2,1-2H3;/q-1;+3/b25-16+;.
What are the key properties of (2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+)?
(2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+) has a molecular weight of 521.41 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-8-benzyl-2-[(2,4-dimethylbenzene-3-id-1-yl)methylidene]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-one;yttrium(3+) is sourced from PubChem (CID 20740673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).