2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate

C27H20F2O6S — CID 45107621

IUPAC2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate
SMILESCC1(c2ccccc2)OC(=O)C=C1C(=O)SCCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIInChI=1S/C27H20F2O6S/c1-27(17-5-3-2-4-6-17)21(15-24(31)35-27)26(33)36-12-11-34-25(32)20-13-16(7-10-23(20)30)19-9-8-18(28)14-22(19)29/h2-10,13-15,30H,11-12H2,1H3
InChIKeyQZWFCFLWSCAPAW-UHFFFAOYSA-N
MW510.51 g/mol
LogP5.15
Rot. Bonds7

About 2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate

2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate (PubChem CID 45107621) has the molecular formula C27H20F2O6S and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate.

Molecular Properties

Compound Name2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate
PubChem CID45107621
Molecular FormulaC27H20F2O6S
Molecular Weight510.51 g/mol
Exact Mass510.09
IUPAC Name2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate
SMILESCC1(c2ccccc2)OC(=O)C=C1C(=O)SCCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIInChI=1S/C27H20F2O6S/c1-27(17-5-3-2-4-6-17)21(15-24(31)35-27)26(33)36-12-11-34-25(32)20-13-16(7-10-23(20)30)19-9-8-18(28)14-22(19)29/h2-10,13-15,30H,11-12H2,1H3
InChIKeyQZWFCFLWSCAPAW-UHFFFAOYSA-N
XLogP5.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
The IUPAC name of 2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate (CID 45107621) is 2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate.
What is the SMILES notation for 2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
The canonical SMILES for 2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate is CC1(c2ccccc2)OC(=O)C=C1C(=O)SCCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1O.
What is the InChIKey of 2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
The InChIKey is QZWFCFLWSCAPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2O6S/c1-27(17-5-3-2-4-6-17)21(15-24(31)35-27)26(33)36-12-11-34-25(32)20-13-16(7-10-23(20)30)19-9-8-18(28)14-22(19)29/h2-10,13-15,30H,11-12H2,1H3.
What are the key properties of 2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate?
2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate has a molecular weight of 510.51 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-oxo-2-phenylfuran-3-carbonyl)sulfanylethyl 5-(2,4-difluorophenyl)-2-hydroxybenzoate is sourced from PubChem (CID 45107621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).