9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one

C21H16O6 — CID 2931798

IUPAC9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
SMILESCCOc1ccc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1
InChIInChI=1S/C21H16O6/c1-2-26-12-5-3-11(4-6-12)21-13-7-15(22)17(24)9-19(13)27-20-10-18(25)16(23)8-14(20)21/h3-10,22-24H,2H2,1H3
InChIKeyFCOODAKSLRQBIM-UHFFFAOYSA-N
MW364.35 g/mol
LogP4.08
Rot. Bonds3

About 9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one

9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one (PubChem CID 2931798) has the molecular formula C21H16O6 and a molecular weight of 364.35 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one.

Molecular Properties

Compound Name9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
PubChem CID2931798
Molecular FormulaC21H16O6
Molecular Weight364.35 g/mol
Exact Mass364.09
IUPAC Name9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
SMILESCCOc1ccc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1
InChIInChI=1S/C21H16O6/c1-2-26-12-5-3-11(4-6-12)21-13-7-15(22)17(24)9-19(13)27-20-10-18(25)16(23)8-14(20)21/h3-10,22-24H,2H2,1H3
InChIKeyFCOODAKSLRQBIM-UHFFFAOYSA-N
XLogP4.08
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(3,4-diethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215142
9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215126
2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate
CID 137316141
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215129
2,6,7-trihydroxy-9-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)xanthen-3-one
CID 2931720
4-(3-hydroxy-2,7-dimethoxy-6-oxoxanthen-9-yl)phthalic acid
CID 20549096
sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one
CID 18530356
2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide
CID 71673882
5,7-diethoxy-2-(4-ethoxyphenyl)chromen-4-one
CID 174788047
3-ethoxy-8,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
CID 73387965
N-[2-(4-ethoxyphenyl)-4-oxochromen-7-yl]-2,2-dimethylpropanamide
CID 18568864

Frequently Asked Questions

What is the IUPAC name of 9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
The IUPAC name of 9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one (CID 2931798) is 9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one.
What is the SMILES notation for 9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
The canonical SMILES for 9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one is CCOc1ccc(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1.
What is the InChIKey of 9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
The InChIKey is FCOODAKSLRQBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O6/c1-2-26-12-5-3-11(4-6-12)21-13-7-15(22)17(24)9-19(13)27-20-10-18(25)16(23)8-14(20)21/h3-10,22-24H,2H2,1H3.
What are the key properties of 9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one has a molecular weight of 364.35 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one is sourced from PubChem (CID 2931798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).