3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one

C25H28O4S — CID 67166056

IUPAC3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one
SMILESCc1cc(CCC(=O)c2cc(-c3ccccc3)c(C)s2)cc(C)c1OCC(O)CO
InChIInChI=1S/C25H28O4S/c1-16-11-19(12-17(2)25(16)29-15-21(27)14-26)9-10-23(28)24-13-22(18(3)30-24)20-7-5-4-6-8-20/h4-8,11-13,21,26-27H,9-10,14-15H2,1-3H3
InChIKeyQBKODHLRGCUBRP-UHFFFAOYSA-N
MW424.56 g/mol
LogP4.89
Rot. Bonds9

About 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one

3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one (PubChem CID 67166056) has the molecular formula C25H28O4S and a molecular weight of 424.56 g/mol. Its IUPAC name is 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one
PubChem CID67166056
Molecular FormulaC25H28O4S
Molecular Weight424.56 g/mol
Exact Mass424.17
IUPAC Name3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one
SMILESCc1cc(CCC(=O)c2cc(-c3ccccc3)c(C)s2)cc(C)c1OCC(O)CO
InChIInChI=1S/C25H28O4S/c1-16-11-19(12-17(2)25(16)29-15-21(27)14-26)9-10-23(28)24-13-22(18(3)30-24)20-7-5-4-6-8-20/h4-8,11-13,21,26-27H,9-10,14-15H2,1-3H3
InChIKeyQBKODHLRGCUBRP-UHFFFAOYSA-N
XLogP4.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one?
The IUPAC name of 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one (CID 67166056) is 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one?
The canonical SMILES for 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one is Cc1cc(CCC(=O)c2cc(-c3ccccc3)c(C)s2)cc(C)c1OCC(O)CO.
What is the InChIKey of 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one?
The InChIKey is QBKODHLRGCUBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4S/c1-16-11-19(12-17(2)25(16)29-15-21(27)14-26)9-10-23(28)24-13-22(18(3)30-24)20-7-5-4-6-8-20/h4-8,11-13,21,26-27H,9-10,14-15H2,1-3H3.
What are the key properties of 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one?
3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one has a molecular weight of 424.56 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 67166056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).