4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one

C25H28O2S — CID 59607406

IUPAC4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one
SMILESCC(O)CCC(=O)c1ccc(-c2cccc(Cc3cccc(C(C)C)c3)c2)s1
InChIInChI=1S/C25H28O2S/c1-17(2)21-8-4-6-19(15-21)14-20-7-5-9-22(16-20)24-12-13-25(28-24)23(27)11-10-18(3)26/h4-9,12-13,15-18,26H,10-11,14H2,1-3H3
InChIKeyCAZYFYKRXFKKGG-UHFFFAOYSA-N
MW392.56 g/mol
LogP6.47
Rot. Bonds8

About 4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one

4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one (PubChem CID 59607406) has the molecular formula C25H28O2S and a molecular weight of 392.56 g/mol. Its IUPAC name is 4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one
PubChem CID59607406
Molecular FormulaC25H28O2S
Molecular Weight392.56 g/mol
Exact Mass392.18
IUPAC Name4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one
SMILESCC(O)CCC(=O)c1ccc(-c2cccc(Cc3cccc(C(C)C)c3)c2)s1
InChIInChI=1S/C25H28O2S/c1-17(2)21-8-4-6-19(15-21)14-20-7-5-9-22(16-20)24-12-13-25(28-24)23(27)11-10-18(3)26/h4-9,12-13,15-18,26H,10-11,14H2,1-3H3
InChIKeyCAZYFYKRXFKKGG-UHFFFAOYSA-N
XLogP6.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one?
The IUPAC name of 4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one (CID 59607406) is 4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one.
What is the SMILES notation for 4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one?
The canonical SMILES for 4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one is CC(O)CCC(=O)c1ccc(-c2cccc(Cc3cccc(C(C)C)c3)c2)s1.
What is the InChIKey of 4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one?
The InChIKey is CAZYFYKRXFKKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2S/c1-17(2)21-8-4-6-19(15-21)14-20-7-5-9-22(16-20)24-12-13-25(28-24)23(27)11-10-18(3)26/h4-9,12-13,15-18,26H,10-11,14H2,1-3H3.
What are the key properties of 4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one?
4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one has a molecular weight of 392.56 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[5-[3-[(3-propan-2-ylphenyl)methyl]phenyl]thiophen-2-yl]pentan-1-one is sourced from PubChem (CID 59607406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).