2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid

C26H29BrO7 — CID 1142683

IUPAC2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(Br)cc1OCC(=O)O
InChIInChI=1S/C26H29BrO7/c1-25(2)8-15(28)23-19(10-25)34-20-11-26(3,4)9-16(29)24(20)22(23)13-6-17(32-5)18(7-14(13)27)33-12-21(30)31/h6-7,22H,8-12H2,1-5H3,(H,30,31)
InChIKeyMXGNOAIBOZPUQX-UHFFFAOYSA-N
MW533.42 g/mol
LogP5.32
Rot. Bonds5

About 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid

2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid (PubChem CID 1142683) has the molecular formula C26H29BrO7 and a molecular weight of 533.42 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid
PubChem CID1142683
Molecular FormulaC26H29BrO7
Molecular Weight533.42 g/mol
Exact Mass532.11
IUPAC Name2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(Br)cc1OCC(=O)O
InChIInChI=1S/C26H29BrO7/c1-25(2)8-15(28)23-19(10-25)34-20-11-26(3,4)9-16(29)24(20)22(23)13-6-17(32-5)18(7-14(13)27)33-12-21(30)31/h6-7,22H,8-12H2,1-5H3,(H,30,31)
InChIKeyMXGNOAIBOZPUQX-UHFFFAOYSA-N
XLogP5.32
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid with MolForge

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Related Compounds

[2-bromo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] acetate
CID 134107982
2-[2-hydroxy-6-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid
CID 100828911
2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126228377
9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1102746
2-amino-4-(2-bromo-4,5-diethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 5154289
2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid
CID 1345443
9-(3-bromo-4,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1116006
9-(3-bromo-5-methoxy-4-propoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2272007
methyl 2-amino-4-(5-bromo-2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3909542
2-[2-bromo-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126259091
2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)phenoxy]acetate
CID 74712820
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]acetic acid
CID 5031652

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid (CID 1142683) is 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid is COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid?
The InChIKey is MXGNOAIBOZPUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrO7/c1-25(2)8-15(28)23-19(10-25)34-20-11-26(3,4)9-16(29)24(20)22(23)13-6-17(32-5)18(7-14(13)27)33-12-21(30)31/h6-7,22H,8-12H2,1-5H3,(H,30,31).
What are the key properties of 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid?
2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid has a molecular weight of 533.42 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetic acid is sourced from PubChem (CID 1142683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).