2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid

C18H19Br2NO8 — CID 122608164

IUPAC2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid
SMILESCCOC(=O)c1c(Br)c(-c2ccc(CO)c(CO)c2CO)c(Br)n1OCC(=O)O
InChIInChI=1S/C18H19Br2NO8/c1-2-28-18(27)16-15(19)14(17(20)21(16)29-8-13(25)26)10-4-3-9(5-22)11(6-23)12(10)7-24/h3-4,22-24H,2,5-8H2,1H3,(H,25,26)
InChIKeyGAVUCTRUARRQMV-UHFFFAOYSA-N
MW537.16 g/mol
LogP1.85
Rot. Bonds9

About 2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid

2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid (PubChem CID 122608164) has the molecular formula C18H19Br2NO8 and a molecular weight of 537.16 g/mol. Its IUPAC name is 2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid
PubChem CID122608164
Molecular FormulaC18H19Br2NO8
Molecular Weight537.16 g/mol
Exact Mass534.95
IUPAC Name2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid
SMILESCCOC(=O)c1c(Br)c(-c2ccc(CO)c(CO)c2CO)c(Br)n1OCC(=O)O
InChIInChI=1S/C18H19Br2NO8/c1-2-28-18(27)16-15(19)14(17(20)21(16)29-8-13(25)26)10-4-3-9(5-22)11(6-23)12(10)7-24/h3-4,22-24H,2,5-8H2,1H3,(H,25,26)
InChIKeyGAVUCTRUARRQMV-UHFFFAOYSA-N
XLogP1.85
TPSA138.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.16
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3,5-dibromo-1-methoxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 122608163
ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608132
ethyl 3-bromo-5-isocyano-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 140745533
ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607936
ethyl 3-(hydroxymethyl)-4-phenylbenzoate
CID 175285758
ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607979
ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607877
propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607808
propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607872
ethyl 5-(aminomethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608033
carbon dioxide;ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 158988515
ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate;sulfur trioxide
CID 159281291

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid?
The IUPAC name of 2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid (CID 122608164) is 2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid?
The canonical SMILES for 2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid is CCOC(=O)c1c(Br)c(-c2ccc(CO)c(CO)c2CO)c(Br)n1OCC(=O)O.
What is the InChIKey of 2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid?
The InChIKey is GAVUCTRUARRQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2NO8/c1-2-28-18(27)16-15(19)14(17(20)21(16)29-8-13(25)26)10-4-3-9(5-22)11(6-23)12(10)7-24/h3-4,22-24H,2,5-8H2,1H3,(H,25,26).
What are the key properties of 2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid?
2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid has a molecular weight of 537.16 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dibromo-5-ethoxycarbonyl-3-[2,3,4-tris(hydroxymethyl)phenyl]pyrrol-1-yl]oxyacetic acid is sourced from PubChem (CID 122608164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).