ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

C16H17BrClNO5 — CID 122608132

IUPACethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cl)c(-c2ccc(CO)c(CO)c2CO)c1Br
InChIInChI=1S/C16H17BrClNO5/c1-2-24-16(23)14-13(17)12(15(18)19-14)9-4-3-8(5-20)10(6-21)11(9)7-22/h3-4,19-22H,2,5-7H2,1H3
InChIKeyMTQYHVYJODWZJK-UHFFFAOYSA-N
MW418.67 g/mol
LogP2.75
Rot. Bonds6

About ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate

ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 122608132) has the molecular formula C16H17BrClNO5 and a molecular weight of 418.67 g/mol. Its IUPAC name is ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID122608132
Molecular FormulaC16H17BrClNO5
Molecular Weight418.67 g/mol
Exact Mass417.00
IUPAC Nameethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cl)c(-c2ccc(CO)c(CO)c2CO)c1Br
InChIInChI=1S/C16H17BrClNO5/c1-2-24-16(23)14-13(17)12(15(18)19-14)9-4-3-8(5-20)10(6-21)11(9)7-22/h3-4,19-22H,2,5-7H2,1H3
InChIKeyMTQYHVYJODWZJK-UHFFFAOYSA-N
XLogP2.75
TPSA102.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.67
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate (CID 122608132) is ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Cl)c(-c2ccc(CO)c(CO)c2CO)c1Br.
What is the InChIKey of ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is MTQYHVYJODWZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO5/c1-2-24-16(23)14-13(17)12(15(18)19-14)9-4-3-8(5-20)10(6-21)11(9)7-22/h3-4,19-22H,2,5-7H2,1H3.
What are the key properties of ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate?
ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 418.67 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 122608132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).