5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one

C34H25NO9 — CID 155532318

IUPAC5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
SMILESCOc1cc(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2c2cc(-c3ccc(C)cc3)on2)ccc1O
InChIInChI=1S/C34H25NO9/c1-17-3-5-18(6-4-17)28-15-22(35-44-28)34-33(20-7-9-23(37)29(12-20)40-2)43-30-11-19(8-10-26(30)42-34)27-16-25(39)32-24(38)13-21(36)14-31(32)41-27/h3-16,33-34,36-38H,1-2H3
InChIKeyPYMDTGNTRMSSGF-UHFFFAOYSA-N
MW591.57 g/mol
LogP6.80
Rot. Bonds5

About 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one

5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one (PubChem CID 155532318) has the molecular formula C34H25NO9 and a molecular weight of 591.57 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
PubChem CID155532318
Molecular FormulaC34H25NO9
Molecular Weight591.57 g/mol
Exact Mass591.15
IUPAC Name5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
SMILESCOc1cc(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2c2cc(-c3ccc(C)cc3)on2)ccc1O
InChIInChI=1S/C34H25NO9/c1-17-3-5-18(6-4-17)28-15-22(35-44-28)34-33(20-7-9-23(37)29(12-20)40-2)43-30-11-19(8-10-26(30)42-34)27-16-25(39)32-24(38)13-21(36)14-31(32)41-27/h3-16,33-34,36-38H,1-2H3
InChIKeyPYMDTGNTRMSSGF-UHFFFAOYSA-N
XLogP6.80
TPSA144.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
CID 10389701
(4E)-4-[[6-(5,7-dihydroxy-4-oxochromen-2-yl)-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methylidene]-3-phenyl-1,2-oxazolidin-5-one
CID 155543305
5,7-dihydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]chromen-4-one
CID 71314865
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one;5,7-dihydroxy-2-(3-hydroxy-4-methylphenyl)chromen-4-one;5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;methane
CID 162082533
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 100995351
[3-(4-hydroxy-3-methoxyphenyl)-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methoxybenzoate
CID 44598380
3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one;3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one;3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 158804522
3,5-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-7-propoxychromen-4-one
CID 127027411
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 44583449
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one
CID 25267158

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one (CID 155532318) is 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one is COc1cc(C2Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3OC2c2cc(-c3ccc(C)cc3)on2)ccc1O.
What is the InChIKey of 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one?
The InChIKey is PYMDTGNTRMSSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO9/c1-17-3-5-18(6-4-17)28-15-22(35-44-28)34-33(20-7-9-23(37)29(12-20)40-2)43-30-11-19(8-10-26(30)42-34)27-16-25(39)32-24(38)13-21(36)14-31(32)41-27/h3-16,33-34,36-38H,1-2H3.
What are the key properties of 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one?
5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one has a molecular weight of 591.57 g/mol, XLogP of 6.80, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-[5-(4-methylphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one is sourced from PubChem (CID 155532318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).