5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one

C66H50F3NO17 — CID 157268055

IUPAC5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)c(O)c(C)cc3o2)cc1.Cc1cc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c(O)c1O.Cc1cc2oc(-c3ccncc3)cc(=O)c2c(O)c1O.Cc1ccc(-c2cc(=O)c3c(O)c(O)c(C)cc3o2)cc1
InChIInChI=1S/C17H11F3O4.C17H14O5.C17H14O4.C15H11NO4/c1-8-6-13-14(16(23)15(8)22)11(21)7-12(24-13)9-2-4-10(5-3-9)17(18,19)20;1-9-7-14-15(17(20)16(9)19)12(18)8-13(22-14)10-3-5-11(21-2)6-4-10;1-9-3-5-11(6-4-9)13-8-12(18)15-14(21-13)7-10(2)16(19)17(15)20;1-8-6-12-13(15(19)14(8)18)10(17)7-11(20-12)9-2-4-16-5-3-9/h2-7,22-23H,1H3;3-8,19-20H,1-2H3;3-8,19-20H,1-2H3;2-7,18-19H,1H3
InChIKeyAYFJHNMLNBJRMH-UHFFFAOYSA-N
MW1186.11 g/mol
LogP13.45
Rot. Bonds5

About 5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one

5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 157268055) has the molecular formula C66H50F3NO17 and a molecular weight of 1186.11 g/mol. Its IUPAC name is 5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID157268055
Molecular FormulaC66H50F3NO17
Molecular Weight1186.11 g/mol
Exact Mass1185.30
IUPAC Name5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESCOc1ccc(-c2cc(=O)c3c(O)c(O)c(C)cc3o2)cc1.Cc1cc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c(O)c1O.Cc1cc2oc(-c3ccncc3)cc(=O)c2c(O)c1O.Cc1ccc(-c2cc(=O)c3c(O)c(O)c(C)cc3o2)cc1
InChIInChI=1S/C17H11F3O4.C17H14O5.C17H14O4.C15H11NO4/c1-8-6-13-14(16(23)15(8)22)11(21)7-12(24-13)9-2-4-10(5-3-9)17(18,19)20;1-9-7-14-15(17(20)16(9)19)12(18)8-13(22-14)10-3-5-11(21-2)6-4-10;1-9-3-5-11(6-4-9)13-8-12(18)15-14(21-13)7-10(2)16(19)17(15)20;1-8-6-12-13(15(19)14(8)18)10(17)7-11(20-12)9-2-4-16-5-3-9/h2-7,22-23H,1H3;3-8,19-20H,1-2H3;3-8,19-20H,1-2H3;2-7,18-19H,1H3
InChIKeyAYFJHNMLNBJRMH-UHFFFAOYSA-N
XLogP13.45
TPSA304.80 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001186.11
LogP ≤ 513.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one with MolForge

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Related Compounds

5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one
CID 162817904
5,7-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 11623517
6-acetyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 162875618
5,7-dipropoxy-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 10476419
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 3084390
2-(4-methoxyphenyl)pyrano[2,3-c]pyridin-4-one
CID 53487406
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethylchromen-4-one
CID 95048626
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
2-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]furan
CID 132514370
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
5,7-dihydroxy-6-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]-2-(4-methoxyphenyl)chromen-4-one
CID 162880668

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one (CID 157268055) is 5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one is COc1ccc(-c2cc(=O)c3c(O)c(O)c(C)cc3o2)cc1.Cc1cc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c(O)c1O.Cc1cc2oc(-c3ccncc3)cc(=O)c2c(O)c1O.Cc1ccc(-c2cc(=O)c3c(O)c(O)c(C)cc3o2)cc1.
What is the InChIKey of 5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is AYFJHNMLNBJRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O4.C17H14O5.C17H14O4.C15H11NO4/c1-8-6-13-14(16(23)15(8)22)11(21)7-12(24-13)9-2-4-10(5-3-9)17(18,19)20;1-9-7-14-15(17(20)16(9)19)12(18)8-13(22-14)10-3-5-11(21-2)6-4-10;1-9-3-5-11(6-4-9)13-8-12(18)15-14(21-13)7-10(2)16(19)17(15)20;1-8-6-12-13(15(19)14(8)18)10(17)7-11(20-12)9-2-4-16-5-3-9/h2-7,22-23H,1H3;3-8,19-20H,1-2H3;3-8,19-20H,1-2H3;2-7,18-19H,1H3.
What are the key properties of 5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 1186.11 g/mol, XLogP of 13.45, 5 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one;5,6-dihydroxy-7-methyl-2-(4-methylphenyl)chromen-4-one;5,6-dihydroxy-7-methyl-2-pyridin-4-ylchromen-4-one;5,6-dihydroxy-7-methyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 157268055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).