2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate

C26H28O5S — CID 89109549

IUPAC2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate
SMILESCC(C)Cc1ccc(CC(=O)SCCOC(=O)C2=CC(=O)C(C)(c3ccccc3)O2)cc1
InChIInChI=1S/C26H28O5S/c1-18(2)15-19-9-11-20(12-10-19)16-24(28)32-14-13-30-25(29)22-17-23(27)26(3,31-22)21-7-5-4-6-8-21/h4-12,17-18H,13-16H2,1-3H3
InChIKeyVXPJDYUDVXFIJC-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.63
Rot. Bonds9

About 2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate

2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate (PubChem CID 89109549) has the molecular formula C26H28O5S and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate.

Molecular Properties

Compound Name2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate
PubChem CID89109549
Molecular FormulaC26H28O5S
Molecular Weight452.57 g/mol
Exact Mass452.17
IUPAC Name2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate
SMILESCC(C)Cc1ccc(CC(=O)SCCOC(=O)C2=CC(=O)C(C)(c3ccccc3)O2)cc1
InChIInChI=1S/C26H28O5S/c1-18(2)15-19-9-11-20(12-10-19)16-24(28)32-14-13-30-25(29)22-17-23(27)26(3,31-22)21-7-5-4-6-8-21/h4-12,17-18H,13-16H2,1-3H3
InChIKeyVXPJDYUDVXFIJC-UHFFFAOYSA-N
XLogP4.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate?
The IUPAC name of 2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate (CID 89109549) is 2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate.
What is the SMILES notation for 2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate?
The canonical SMILES for 2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate is CC(C)Cc1ccc(CC(=O)SCCOC(=O)C2=CC(=O)C(C)(c3ccccc3)O2)cc1.
What is the InChIKey of 2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate?
The InChIKey is VXPJDYUDVXFIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5S/c1-18(2)15-19-9-11-20(12-10-19)16-24(28)32-14-13-30-25(29)22-17-23(27)26(3,31-22)21-7-5-4-6-8-21/h4-12,17-18H,13-16H2,1-3H3.
What are the key properties of 2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate?
2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methylpropyl)phenyl]acetyl]sulfanylethyl 5-methyl-4-oxo-5-phenylfuran-2-carboxylate is sourced from PubChem (CID 89109549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).