3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one

C25H34O3S — CID 11852142

IUPAC3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCCO
InChIInChI=1S/C25H34O3S/c1-16-13-19(14-17(2)23(16)28-12-6-11-26)7-8-22(27)24-20-9-10-25(4,5)15-21(20)18(3)29-24/h13-14,26H,6-12,15H2,1-5H3
InChIKeyNDEKKHJRNCEJJH-UHFFFAOYSA-N
MW414.61 g/mol
LogP5.76
Rot. Bonds8

About 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one

3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (PubChem CID 11852142) has the molecular formula C25H34O3S and a molecular weight of 414.61 g/mol. Its IUPAC name is 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
PubChem CID11852142
Molecular FormulaC25H34O3S
Molecular Weight414.61 g/mol
Exact Mass414.22
IUPAC Name3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
SMILESCc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCCO
InChIInChI=1S/C25H34O3S/c1-16-13-19(14-17(2)23(16)28-12-6-11-26)7-8-22(27)24-20-9-10-25(4,5)15-21(20)18(3)29-24/h13-14,26H,6-12,15H2,1-5H3
InChIKeyNDEKKHJRNCEJJH-UHFFFAOYSA-N
XLogP5.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 55.76
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The IUPAC name of 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one (CID 11852142) is 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The canonical SMILES for 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCCO.
What is the InChIKey of 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
The InChIKey is NDEKKHJRNCEJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3S/c1-16-13-19(14-17(2)23(16)28-12-6-11-26)7-8-22(27)24-20-9-10-25(4,5)15-21(20)18(3)29-24/h13-14,26H,6-12,15H2,1-5H3.
What are the key properties of 3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one?
3-[4-(3-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one has a molecular weight of 414.61 g/mol, XLogP of 5.76, 8 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-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one is sourced from PubChem (CID 11852142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).