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

C25H28O3S — CID 143374254

IUPAC3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one
SMILESCc1cc(CCC(=O)c2cc(-c3ccccc3)c(C)s2)cc(C)c1OCCCO
InChIInChI=1S/C25H28O3S/c1-17-14-20(15-18(2)25(17)28-13-7-12-26)10-11-23(27)24-16-22(19(3)29-24)21-8-5-4-6-9-21/h4-6,8-9,14-16,26H,7,10-13H2,1-3H3
InChIKeyJOOYAQHEZWWNKC-UHFFFAOYSA-N
MW408.56 g/mol
LogP5.92
Rot. Bonds9

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

3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one (PubChem CID 143374254) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one
PubChem CID143374254
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Name3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one
SMILESCc1cc(CCC(=O)c2cc(-c3ccccc3)c(C)s2)cc(C)c1OCCCO
InChIInChI=1S/C25H28O3S/c1-17-14-20(15-18(2)25(17)28-13-7-12-26)10-11-23(27)24-16-22(19(3)29-24)21-8-5-4-6-9-21/h4-6,8-9,14-16,26H,7,10-13H2,1-3H3
InChIKeyJOOYAQHEZWWNKC-UHFFFAOYSA-N
XLogP5.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one
CID 67166056
3-[4-(2,3-dihydroxypropoxy)-3,5-dimethylphenyl]-1-(4-phenyl-5-propylthiophen-2-yl)propan-1-one
CID 67165742
3-(5-methyl-4-phenylthiophen-2-yl)-3-oxopropanenitrile
CID 154582063
ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
CID 161205106
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770
3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid
CID 23134397
ethane;3-(4-methoxy-2,6-dimethylphenoxy)propan-1-ol
CID 91115975
5-(2,4,6-trimethylphenoxy)pentan-1-ol
CID 62228821
1-(3-ethyl-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-[4-[2-(2-hydroxyethylamino)ethoxy]-3,5-dimethylphenyl]propan-1-one
CID 11852736
3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol
CID 63061499
1-(2,5-dimethylthiophen-3-yl)-3-phenylpropan-1-one
CID 43161377
3-(3-chloro-5-methyl-4-phenylmethoxyphenyl)propan-1-ol
CID 117469838

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one?
The IUPAC name of 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one (CID 143374254) is 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one?
The canonical SMILES for 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one is Cc1cc(CCC(=O)c2cc(-c3ccccc3)c(C)s2)cc(C)c1OCCCO.
What is the InChIKey of 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one?
The InChIKey is JOOYAQHEZWWNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3S/c1-17-14-20(15-18(2)25(17)28-13-7-12-26)10-11-23(27)24-16-22(19(3)29-24)21-8-5-4-6-9-21/h4-6,8-9,14-16,26H,7,10-13H2,1-3H3.
What are the key properties of 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one?
3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one has a molecular weight of 408.56 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(5-methyl-4-phenylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 143374254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).