(4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate

C17H17BrO5S — CID 7799623

IUPAC(4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCOc1cc(COC(=O)CCC(=O)c2cccs2)c(OC)cc1Br
InChIInChI=1S/C17H17BrO5S/c1-21-14-9-12(18)15(22-2)8-11(14)10-23-17(20)6-5-13(19)16-4-3-7-24-16/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyWNUNHXZCCKLPIB-UHFFFAOYSA-N
MW413.29 g/mol
LogP4.23
Rot. Bonds8

About (4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate

(4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7799623) has the molecular formula C17H17BrO5S and a molecular weight of 413.29 g/mol. Its IUPAC name is (4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name(4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7799623
Molecular FormulaC17H17BrO5S
Molecular Weight413.29 g/mol
Exact Mass412.00
IUPAC Name(4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCOc1cc(COC(=O)CCC(=O)c2cccs2)c(OC)cc1Br
InChIInChI=1S/C17H17BrO5S/c1-21-14-9-12(18)15(22-2)8-11(14)10-23-17(20)6-5-13(19)16-4-3-7-24-16/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyWNUNHXZCCKLPIB-UHFFFAOYSA-N
XLogP4.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate (CID 7799623) is (4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for (4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for (4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate is COc1cc(COC(=O)CCC(=O)c2cccs2)c(OC)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is WNUNHXZCCKLPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO5S/c1-21-14-9-12(18)15(22-2)8-11(14)10-23-17(20)6-5-13(19)16-4-3-7-24-16/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of (4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate?
(4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 413.29 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dimethoxyphenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7799623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).