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2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid

C21H18Br2O6 — CID 126072486

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C21H18Br2O6/c22-11-7-10(8-12(23)21(11)28-9-17(26)27)18-19-13(24)3-1-5-15(19)29-16-6-2-4-14(25)20(16)18/h7-8,18H,1-6,9H2,(H,26,27)
InChIKeyAMGJUZFTPQCGBU-UHFFFAOYSA-N
MW526.18 g/mol
LogP4.80
Rot. Bonds4

About 2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid

2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid (PubChem CID 126072486) has the molecular formula C21H18Br2O6 and a molecular weight of 526.18 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid
PubChem CID126072486
Molecular FormulaC21H18Br2O6
Molecular Weight526.18 g/mol
Exact Mass523.95
IUPAC Name2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C21H18Br2O6/c22-11-7-10(8-12(23)21(11)28-9-17(26)27)18-19-13(24)3-1-5-15(19)29-16-6-2-4-14(25)20(16)18/h7-8,18H,1-6,9H2,(H,26,27)
InChIKeyAMGJUZFTPQCGBU-UHFFFAOYSA-N
XLogP4.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.18
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid (CID 126072486) is 2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid is O=C(O)COc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Br.
What is the InChIKey of 2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid?
The InChIKey is AMGJUZFTPQCGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2O6/c22-11-7-10(8-12(23)21(11)28-9-17(26)27)18-19-13(24)3-1-5-15(19)29-16-6-2-4-14(25)20(16)18/h7-8,18H,1-6,9H2,(H,26,27).
What are the key properties of 2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid?
2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid has a molecular weight of 526.18 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid is sourced from PubChem (CID 126072486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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