methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate

C23H21BrO7S — CID 68838784

IUPACmethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2ccc(O)c(OCc3ccccc3)c2)c1Br
InChIInChI=1S/C23H21BrO7S/c1-3-29-18(26)13-31-20-19(24)21(32-22(20)23(27)28-2)15-9-10-16(25)17(11-15)30-12-14-7-5-4-6-8-14/h4-11,25H,3,12-13H2,1-2H3
InChIKeyOTAHCVJAPGQTBW-UHFFFAOYSA-N
MW521.39 g/mol
LogP5.19
Rot. Bonds9

About methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate

methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate (PubChem CID 68838784) has the molecular formula C23H21BrO7S and a molecular weight of 521.39 g/mol. Its IUPAC name is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate
PubChem CID68838784
Molecular FormulaC23H21BrO7S
Molecular Weight521.39 g/mol
Exact Mass520.02
IUPAC Namemethyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)COc1c(C(=O)OC)sc(-c2ccc(O)c(OCc3ccccc3)c2)c1Br
InChIInChI=1S/C23H21BrO7S/c1-3-29-18(26)13-31-20-19(24)21(32-22(20)23(27)28-2)15-9-10-16(25)17(11-15)30-12-14-7-5-4-6-8-14/h4-11,25H,3,12-13H2,1-2H3
InChIKeyOTAHCVJAPGQTBW-UHFFFAOYSA-N
XLogP5.19
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate (CID 68838784) is methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate is CCOC(=O)COc1c(C(=O)OC)sc(-c2ccc(O)c(OCc3ccccc3)c2)c1Br.
What is the InChIKey of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate?
The InChIKey is OTAHCVJAPGQTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO7S/c1-3-29-18(26)13-31-20-19(24)21(32-22(20)23(27)28-2)15-9-10-16(25)17(11-15)30-12-14-7-5-4-6-8-14/h4-11,25H,3,12-13H2,1-2H3.
What are the key properties of methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate?
methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate has a molecular weight of 521.39 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 68838784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).