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

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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Related Compounds

2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid
CID 21229667
4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
CID 126077593
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetamide
CID 126232145
2-[2,4-dibromo-6-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126267362
2-[2,6-dichloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126228804
2-[2,6-dibromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-phenylacetamide
CID 126266792
2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126228292
methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126129785
methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126146674
(4R)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126142305
9-[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126055618
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126069940

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).