9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C21H21BrO5 — CID 1044519

IUPAC9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C21H21BrO5/c1-2-26-17-10-11(9-12(22)21(17)25)18-19-13(23)5-3-7-15(19)27-16-8-4-6-14(24)20(16)18/h9-10,18,25H,2-8H2,1H3
InChIKeyDRNDYUYDKDCSTN-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.68
Rot. Bonds3

About 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 1044519) has the molecular formula C21H21BrO5 and a molecular weight of 433.30 g/mol. Its IUPAC name is 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID1044519
Molecular FormulaC21H21BrO5
Molecular Weight433.30 g/mol
Exact Mass432.06
IUPAC Name9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C21H21BrO5/c1-2-26-17-10-11(9-12(22)21(17)25)18-19-13(23)5-3-7-15(19)27-16-8-4-6-14(24)20(16)18/h9-10,18,25H,2-8H2,1H3
InChIKeyDRNDYUYDKDCSTN-UHFFFAOYSA-N
XLogP4.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 1044519) is 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1O.
What is the InChIKey of 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is DRNDYUYDKDCSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO5/c1-2-26-17-10-11(9-12(22)21(17)25)18-19-13(23)5-3-7-15(19)27-16-8-4-6-14(24)20(16)18/h9-10,18,25H,2-8H2,1H3.
What are the key properties of 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 433.30 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 1044519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).