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

C22H18N2O7 — CID 154925386

IUPAC2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
SMILESCOc1cc(-c2nc(-c3ccc(O)c(O)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C22H18N2O7/c1-10-7-16(28)20(29)21(31-10)19-18(11-3-6-14(26)17(9-11)30-2)23-22(24-19)12-4-5-13(25)15(27)8-12/h3-9,25-27,29H,1-2H3,(H,23,24)
InChIKeyNNAZWSUZDYZDBA-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.50
Rot. Bonds4

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

2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 154925386) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
PubChem CID154925386
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
SMILESCOc1cc(-c2nc(-c3ccc(O)c(O)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C22H18N2O7/c1-10-7-16(28)20(29)21(31-10)19-18(11-3-6-14(26)17(9-11)30-2)23-22(24-19)12-4-5-13(25)15(27)8-12/h3-9,25-27,29H,1-2H3,(H,23,24)
InChIKeyNNAZWSUZDYZDBA-UHFFFAOYSA-N
XLogP3.50
TPSA149.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925357
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-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)-2-(2-hydroxyphenyl)-1H-imidazol-5-yl]-6-methylpyran-4-one
CID 154925407
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-6-carboxylic acid
CID 154925480
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
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-(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
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
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
2-[5-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-4-(4-methoxyphenyl)-1H-imidazol-2-yl]benzoic acid
CID 135638731
2-[2-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-(4-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one
CID 134716948

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one (CID 154925386) is 2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one is COc1cc(-c2nc(-c3ccc(O)c(O)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O.
What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is NNAZWSUZDYZDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7/c1-10-7-16(28)20(29)21(31-10)19-18(11-3-6-14(26)17(9-11)30-2)23-22(24-19)12-4-5-13(25)15(27)8-12/h3-9,25-27,29H,1-2H3,(H,23,24).
What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one?
2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 422.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-1H-imidazol-5-yl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 154925386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).