methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate

C17H16O5S — CID 2351242

IUPACmethyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C17H16O5S/c1-21-17(20)13-6-4-12(5-7-13)11-22-16(19)9-8-14(18)15-3-2-10-23-15/h2-7,10H,8-9,11H2,1H3
InChIKeyYHIGRJAAWMKRIZ-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.24
Rot. Bonds7

About methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate

methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate (PubChem CID 2351242) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate
PubChem CID2351242
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Namemethyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C17H16O5S/c1-21-17(20)13-6-4-12(5-7-13)11-22-16(19)9-8-14(18)15-3-2-10-23-15/h2-7,10H,8-9,11H2,1H3
InChIKeyYHIGRJAAWMKRIZ-UHFFFAOYSA-N
XLogP3.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate?
The IUPAC name of methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate (CID 2351242) is methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate?
The canonical SMILES for methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)CCC(=O)c2cccs2)cc1.
What is the InChIKey of methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate?
The InChIKey is YHIGRJAAWMKRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S/c1-21-17(20)13-6-4-12(5-7-13)11-22-16(19)9-8-14(18)15-3-2-10-23-15/h2-7,10H,8-9,11H2,1H3.
What are the key properties of methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate?
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate has a molecular weight of 332.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate is sourced from PubChem (CID 2351242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).