9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one

C21H15BrO6 — CID 21215126

IUPAC9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
SMILESCCOc1ccc(Br)cc1-c1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIInChI=1S/C21H15BrO6/c1-2-27-18-4-3-10(22)5-11(18)21-12-6-14(23)16(25)8-19(12)28-20-9-17(26)15(24)7-13(20)21/h3-9,23-25H,2H2,1H3
InChIKeyLHOSUEISYICCPO-UHFFFAOYSA-N
MW443.25 g/mol
LogP4.84
Rot. Bonds3

About 9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one

9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one (PubChem CID 21215126) has the molecular formula C21H15BrO6 and a molecular weight of 443.25 g/mol. Its IUPAC name is 9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one.

Molecular Properties

Compound Name9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
PubChem CID21215126
Molecular FormulaC21H15BrO6
Molecular Weight443.25 g/mol
Exact Mass442.01
IUPAC Name9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
SMILESCCOc1ccc(Br)cc1-c1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIInChI=1S/C21H15BrO6/c1-2-27-18-4-3-10(22)5-11(18)21-12-6-14(23)16(25)8-19(12)28-20-9-17(26)15(24)7-13(20)21/h3-9,23-25H,2H2,1H3
InChIKeyLHOSUEISYICCPO-UHFFFAOYSA-N
XLogP4.84
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 54.84
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-(4-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 2931798
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6,7-trihydroxyxanthen-3-one
CID 21215129
2,7-dihydroxy-9-(4-hydroxyphenyl)-6-oxoxanthen-3-olate
CID 137316141
4-methyl-N-[2-(2,3,7-trihydroxy-6-oxoxanthen-9-yl)phenyl]benzenesulfonamide
CID 71673882
[5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid
CID 162419042
sulfuric acid;2,6,7-trihydroxy-9-methylxanthen-3-one
CID 18530356
2-(5-bromo-2-hydroxyphenyl)chromen-4-one
CID 146365267
2-(5-bromo-2-ethoxyphenyl)furan
CID 168526403
3-ethoxy-8,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
CID 73387965
(5-bromo-2-ethoxyphenyl)-(5-methylfuran-2-yl)methanone
CID 43463855
2-(5-bromo-2-ethoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 54852853

Frequently Asked Questions

What is the IUPAC name of 9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
The IUPAC name of 9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one (CID 21215126) is 9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one.
What is the SMILES notation for 9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
The canonical SMILES for 9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one is CCOc1ccc(Br)cc1-c1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12.
What is the InChIKey of 9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
The InChIKey is LHOSUEISYICCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO6/c1-2-27-18-4-3-10(22)5-11(18)21-12-6-14(23)16(25)8-19(12)28-20-9-17(26)15(24)7-13(20)21/h3-9,23-25H,2H2,1H3.
What are the key properties of 9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one?
9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one has a molecular weight of 443.25 g/mol, XLogP of 4.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromo-2-ethoxyphenyl)-2,6,7-trihydroxyxanthen-3-one is sourced from PubChem (CID 21215126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).