6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

C27H22N3O3+ — CID 173072707

IUPAC6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccc(O)cc2)Nc2c(C=Cc3ccccc3)nc(-c3ccc(O)cc3)c[n+]21
InChIInChI=1S/C27H21N3O3/c31-21-11-6-19(7-12-21)16-24-27(33)30-17-25(20-9-13-22(32)14-10-20)28-23(26(30)29-24)15-8-18-4-2-1-3-5-18/h1-15,17,24,31-32H,16H2/p+1
InChIKeyKSYMNHIAZPVCLR-UHFFFAOYSA-O
MW436.49 g/mol
LogP4.29
Rot. Bonds5

About 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one

6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (PubChem CID 173072707) has the molecular formula C27H22N3O3+ and a molecular weight of 436.49 g/mol. Its IUPAC name is 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.

Molecular Properties

Compound Name6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
PubChem CID173072707
Molecular FormulaC27H22N3O3+
Molecular Weight436.49 g/mol
Exact Mass436.17
IUPAC Name6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
SMILESO=C1C(Cc2ccc(O)cc2)Nc2c(C=Cc3ccccc3)nc(-c3ccc(O)cc3)c[n+]21
InChIInChI=1S/C27H21N3O3/c31-21-11-6-19(7-12-21)16-24-27(33)30-17-25(20-9-13-22(32)14-10-20)28-23(26(30)29-24)15-8-18-4-2-1-3-5-18/h1-15,17,24,31-32H,16H2/p+1
InChIKeyKSYMNHIAZPVCLR-UHFFFAOYSA-O
XLogP4.29
TPSA86.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The IUPAC name of 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one (CID 173072707) is 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one.
What is the SMILES notation for 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The canonical SMILES for 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is O=C1C(Cc2ccc(O)cc2)Nc2c(C=Cc3ccccc3)nc(-c3ccc(O)cc3)c[n+]21.
What is the InChIKey of 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
The InChIKey is KSYMNHIAZPVCLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21N3O3/c31-21-11-6-19(7-12-21)16-24-27(33)30-17-25(20-9-13-22(32)14-10-20)28-23(26(30)29-24)15-8-18-4-2-1-3-5-18/h1-15,17,24,31-32H,16H2/p+1.
What are the key properties of 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one?
6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one has a molecular weight of 436.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-8-(2-phenylethenyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one is sourced from PubChem (CID 173072707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).