(4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone

C20H16F2O3S — CID 122652943

IUPAC(4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone
SMILESCc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3C)s2)cc(C)c1O
InChIInChI=1S/C20H16F2O3S/c1-9-6-12(7-10(2)18(9)23)15-4-5-16(26-15)20(25)13-8-14(21)17(22)19(24)11(13)3/h4-8,23-24H,1-3H3
InChIKeyCPOWEJLJDJTWCU-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.26
Rot. Bonds3

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

(4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone (PubChem CID 122652943) has the molecular formula C20H16F2O3S and a molecular weight of 374.41 g/mol. Its IUPAC name is (4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone
PubChem CID122652943
Molecular FormulaC20H16F2O3S
Molecular Weight374.41 g/mol
Exact Mass374.08
IUPAC Name(4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone
SMILESCc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3C)s2)cc(C)c1O
InChIInChI=1S/C20H16F2O3S/c1-9-6-12(7-10(2)18(9)23)15-4-5-16(26-15)20(25)13-8-14(21)17(22)19(24)11(13)3/h4-8,23-24H,1-3H3
InChIKeyCPOWEJLJDJTWCU-UHFFFAOYSA-N
XLogP5.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone?
The IUPAC name of (4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone (CID 122652943) is (4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone.
What is the SMILES notation for (4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone?
The canonical SMILES for (4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone is Cc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3C)s2)cc(C)c1O.
What is the InChIKey of (4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone?
The InChIKey is CPOWEJLJDJTWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2O3S/c1-9-6-12(7-10(2)18(9)23)15-4-5-16(26-15)20(25)13-8-14(21)17(22)19(24)11(13)3/h4-8,23-24H,1-3H3.
What are the key properties of (4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone?
(4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone has a molecular weight of 374.41 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-3-hydroxy-2-methylphenyl)-[5-(4-hydroxy-3,5-dimethylphenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 122652943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).