3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one

C22H28O3S — CID 57437453

IUPAC3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
SMILESCOc1sc(C(=O)CCc2cc(C)c(O)c(C)c2)c2c1CC(C)(C)CC2
InChIInChI=1S/C22H28O3S/c1-13-10-15(11-14(2)19(13)24)6-7-18(23)20-16-8-9-22(3,4)12-17(16)21(25-5)26-20/h10-11,24H,6-9,12H2,1-5H3
InChIKeyJUOQWVPAQXUFLZ-UHFFFAOYSA-N
MW372.53 g/mol
LogP5.41
Rot. Bonds5

About 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one

3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (PubChem CID 57437453) has the molecular formula C22H28O3S and a molecular weight of 372.53 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
PubChem CID57437453
Molecular FormulaC22H28O3S
Molecular Weight372.53 g/mol
Exact Mass372.18
IUPAC Name3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
SMILESCOc1sc(C(=O)CCc2cc(C)c(O)c(C)c2)c2c1CC(C)(C)CC2
InChIInChI=1S/C22H28O3S/c1-13-10-15(11-14(2)19(13)24)6-7-18(23)20-16-8-9-22(3,4)12-17(16)21(25-5)26-20/h10-11,24H,6-9,12H2,1-5H3
InChIKeyJUOQWVPAQXUFLZ-UHFFFAOYSA-N
XLogP5.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (CID 57437453) is 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is COc1sc(C(=O)CCc2cc(C)c(O)c(C)c2)c2c1CC(C)(C)CC2.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The InChIKey is JUOQWVPAQXUFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S/c1-13-10-15(11-14(2)19(13)24)6-7-18(23)20-16-8-9-22(3,4)12-17(16)21(25-5)26-20/h10-11,24H,6-9,12H2,1-5H3.
What are the key properties of 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one has a molecular weight of 372.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethylphenyl)-1-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is sourced from PubChem (CID 57437453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).