2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

C18H14Br4O7 — CID 142776546

IUPAC2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(Br)c(O)c(Br)c1)OC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChIInChI=1S/C18H14Br4O7/c19-9-1-7(2-10(20)15(9)23)5-13(17(25)26)29-14(18(27)28)6-8-3-11(21)16(24)12(22)4-8/h1-4,13-14,23-24H,5-6H2,(H,25,26)(H,27,28)
InChIKeyMJRRRYCDKSPCEI-UHFFFAOYSA-N
MW661.92 g/mol
LogP4.86
Rot. Bonds8

About 2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid (PubChem CID 142776546) has the molecular formula C18H14Br4O7 and a molecular weight of 661.92 g/mol. Its IUPAC name is 2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
PubChem CID142776546
Molecular FormulaC18H14Br4O7
Molecular Weight661.92 g/mol
Exact Mass657.75
IUPAC Name2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(Br)c(O)c(Br)c1)OC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
InChIInChI=1S/C18H14Br4O7/c19-9-1-7(2-10(20)15(9)23)5-13(17(25)26)29-14(18(27)28)6-8-3-11(21)16(24)12(22)4-8/h1-4,13-14,23-24H,5-6H2,(H,25,26)(H,27,28)
InChIKeyMJRRRYCDKSPCEI-UHFFFAOYSA-N
XLogP4.86
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.92
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoic acid
CID 142778160
[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethyl]-trimethylazanium
CID 23427668
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(dimethylamino)propanoic acid
CID 67294405
(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]propanoic acid
CID 18728967
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
(2R)-2-[(1R)-1-carboxy-2-(4-chloro-3,5-dimethylphenyl)ethoxy]-3-(4-chloro-3,5-dimethylphenyl)propanoic acid
CID 142781477
propan-2-yl (2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-ethoxypropanoate
CID 11025971
3-(3-bromo-5-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
CID 87741890
(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanal
CID 91554776
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
(2S)-2-amino-3-(3-bromo-4-hydroxy-5-nitrophenyl)propanoic acid
CID 170692685
2-amino-3-(3-bromo-5-ethyl-2-hydroxyphenyl)propanoic acid
CID 117464879

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid (CID 142776546) is 2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid is O=C(O)C(Cc1cc(Br)c(O)c(Br)c1)OC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?
The InChIKey is MJRRRYCDKSPCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br4O7/c19-9-1-7(2-10(20)15(9)23)5-13(17(25)26)29-14(18(27)28)6-8-3-11(21)16(24)12(22)4-8/h1-4,13-14,23-24H,5-6H2,(H,25,26)(H,27,28).
What are the key properties of 2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid?
2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid has a molecular weight of 661.92 g/mol, XLogP of 4.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxy-2-(3,5-dibromo-4-hydroxyphenyl)ethoxy]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 142776546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).