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

C27H22Br2O6 — CID 126077593

IUPAC4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
SMILESO=C1CCCC2=C1C(c1cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C27H22Br2O6/c28-17-11-16(12-18(29)26(17)34-13-14-7-9-15(10-8-14)27(32)33)23-24-19(30)3-1-5-21(24)35-22-6-2-4-20(31)25(22)23/h7-12,23H,1-6,13H2,(H,32,33)
InChIKeyIRDDSAGIVNXSJI-UHFFFAOYSA-N
MW602.28 g/mol
LogP6.62
Rot. Bonds5

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

4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid (PubChem CID 126077593) has the molecular formula C27H22Br2O6 and a molecular weight of 602.28 g/mol. Its IUPAC name is 4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
PubChem CID126077593
Molecular FormulaC27H22Br2O6
Molecular Weight602.28 g/mol
Exact Mass599.98
IUPAC Name4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
SMILESO=C1CCCC2=C1C(c1cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C27H22Br2O6/c28-17-11-16(12-18(29)26(17)34-13-14-7-9-15(10-8-14)27(32)33)23-24-19(30)3-1-5-21(24)35-22-6-2-4-20(31)25(22)23/h7-12,23H,1-6,13H2,(H,32,33)
InChIKeyIRDDSAGIVNXSJI-UHFFFAOYSA-N
XLogP6.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.28
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

2-[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]acetic acid
CID 126072486
4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
CID 1293332
methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126129785
(4R)-2-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126142305
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-bromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126083804
ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6547238
4-[[2,4-dibromo-6-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]methyl]benzoic acid
CID 126078364
9-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-10-methyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126055958
9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126080314
(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126139001
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

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid?
The IUPAC name of 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) is 4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid is O=C1CCCC2=C1C(c1cc(Br)c(OCc3ccc(C(=O)O)cc3)c(Br)c1)C1=C(CCCC1=O)O2.
What is the InChIKey of 4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid?
The InChIKey is IRDDSAGIVNXSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2O6/c28-17-11-16(12-18(29)26(17)34-13-14-7-9-15(10-8-14)27(32)33)23-24-19(30)3-1-5-21(24)35-22-6-2-4-20(31)25(22)23/h7-12,23H,1-6,13H2,(H,32,33).
What are the key properties of 4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid?
4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid has a molecular weight of 602.28 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126077593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).