[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

C19H13F3O3S — CID 122652933

IUPAC[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(C)c1O
InChIInChI=1S/C19H13F3O3S/c1-8-5-10(6-9(2)17(8)23)13-3-4-14(26-13)18(24)11-7-12(20)16(22)19(25)15(11)21/h3-7,23,25H,1-2H3
InChIKeyBVLIRXILWDNARH-UHFFFAOYSA-N
MW378.37 g/mol
LogP5.09
Rot. Bonds3

About [5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 122652933) has the molecular formula C19H13F3O3S and a molecular weight of 378.37 g/mol. Its IUPAC name is [5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID122652933
Molecular FormulaC19H13F3O3S
Molecular Weight378.37 g/mol
Exact Mass378.05
IUPAC Name[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESCc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(C)c1O
InChIInChI=1S/C19H13F3O3S/c1-8-5-10(6-9(2)17(8)23)13-3-4-14(26-13)18(24)11-7-12(20)16(22)19(25)15(11)21/h3-7,23,25H,1-2H3
InChIKeyBVLIRXILWDNARH-UHFFFAOYSA-N
XLogP5.09
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 122652933) is [5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is Cc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(C)c1O.
What is the InChIKey of [5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is BVLIRXILWDNARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O3S/c1-8-5-10(6-9(2)17(8)23)13-3-4-14(26-13)18(24)11-7-12(20)16(22)19(25)15(11)21/h3-7,23,25H,1-2H3.
What are the key properties of [5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 378.37 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 122652933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).