3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one

C22H18N2O6 — CID 154925357

IUPAC3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
SMILESCOc1cc(-c2nc(-c3cccc(O)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C22H18N2O6/c1-11-8-16(27)20(28)21(30-11)19-18(12-6-7-15(26)17(10-12)29-2)23-22(24-19)13-4-3-5-14(25)9-13/h3-10,25-26,28H,1-2H3,(H,23,24)
InChIKeyXLYPKOSFUQFVOX-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.80
Rot. Bonds4

About 3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one

3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one (PubChem CID 154925357) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
PubChem CID154925357
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
SMILESCOc1cc(-c2nc(-c3cccc(O)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C22H18N2O6/c1-11-8-16(27)20(28)21(30-11)19-18(12-6-7-15(26)17(10-12)29-2)23-22(24-19)13-4-3-5-14(25)9-13/h3-10,25-26,28H,1-2H3,(H,23,24)
InChIKeyXLYPKOSFUQFVOX-UHFFFAOYSA-N
XLogP3.80
TPSA128.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925386
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925407
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925280
3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-6-carboxylic acid
CID 154925480
2-[2-(6-bromo-1H-indol-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925301
3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1H-indole-4-carboxylic acid
CID 154925328
2-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925273
2-[2-[2-(3-chloro-1,2,4-triazol-1-yl)-3-pyridinyl]-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 154925332
3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 154925303
methyl 2-[3-[4-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-1H-imidazol-2-yl]indol-1-yl]acetate
CID 154925443
2-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-1H-imidazol-2-yl]benzoic acid
CID 135638731
2-[3-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(3-methoxyphenyl)-1H-imidazol-2-yl]indol-1-yl]acetic acid
CID 154925376

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one?
The IUPAC name of 3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one (CID 154925357) is 3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one is COc1cc(-c2nc(-c3cccc(O)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O.
What is the InChIKey of 3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one?
The InChIKey is XLYPKOSFUQFVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-11-8-16(27)20(28)21(30-11)19-18(12-6-7-15(26)17(10-12)29-2)23-22(24-19)13-4-3-5-14(25)9-13/h3-10,25-26,28H,1-2H3,(H,23,24).
What are the key properties of 3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one?
3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one has a molecular weight of 406.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one is sourced from PubChem (CID 154925357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).