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

C23H23BrO7 — CID 21229667

IUPAC2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O
InChIInChI=1S/C23H23BrO7/c1-2-29-18-10-12(9-13(24)23(18)30-11-19(27)28)20-21-14(25)5-3-7-16(21)31-17-8-4-6-15(26)22(17)20/h9-10,20H,2-8,11H2,1H3,(H,27,28)
InChIKeyLFIAZWYEJLQCRY-UHFFFAOYSA-N
MW491.33 g/mol
LogP4.44
Rot. Bonds6

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

2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid (PubChem CID 21229667) has the molecular formula C23H23BrO7 and a molecular weight of 491.33 g/mol. Its IUPAC name is 2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid
PubChem CID21229667
Molecular FormulaC23H23BrO7
Molecular Weight491.33 g/mol
Exact Mass490.06
IUPAC Name2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O
InChIInChI=1S/C23H23BrO7/c1-2-29-18-10-12(9-13(24)23(18)30-11-19(27)28)20-21-14(25)5-3-7-16(21)31-17-8-4-6-15(26)22(17)20/h9-10,20H,2-8,11H2,1H3,(H,27,28)
InChIKeyLFIAZWYEJLQCRY-UHFFFAOYSA-N
XLogP4.44
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-[2-bromo-6-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]-N-phenylacetamide
CID 126271386
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
methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126129057
2-[4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-2-ethoxy-6-iodophenoxy]-N-(4-fluorophenyl)acetamide
CID 126366186
2-[2-bromo-6-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126259181
2-[2-chloro-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126393266
ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6547238
(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126139001
(4R)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126151717
(4S)-2-amino-4-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126151719
9-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 19580070

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid (CID 21229667) is 2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid is CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid?
The InChIKey is LFIAZWYEJLQCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrO7/c1-2-29-18-10-12(9-13(24)23(18)30-11-19(27)28)20-21-14(25)5-3-7-16(21)31-17-8-4-6-15(26)22(17)20/h9-10,20H,2-8,11H2,1H3,(H,27,28).
What are the key properties of 2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid?
2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid has a molecular weight of 491.33 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 21229667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).