3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one

C21H24O3S — CID 67189208

IUPAC3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one
SMILESCOc1cc(O)ccc1C=CC(=O)c1sc(C)c2c1CCC(C)(C)C2
InChIInChI=1S/C21H24O3S/c1-13-17-12-21(2,3)10-9-16(17)20(25-13)18(23)8-6-14-5-7-15(22)11-19(14)24-4/h5-8,11,22H,9-10,12H2,1-4H3
InChIKeyPLGRGKLKGFUENA-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.18
Rot. Bonds4

About 3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one

3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one (PubChem CID 67189208) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one
PubChem CID67189208
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one
SMILESCOc1cc(O)ccc1C=CC(=O)c1sc(C)c2c1CCC(C)(C)C2
InChIInChI=1S/C21H24O3S/c1-13-17-12-21(2,3)10-9-16(17)20(25-13)18(23)8-6-14-5-7-15(22)11-19(14)24-4/h5-8,11,22H,9-10,12H2,1-4H3
InChIKeyPLGRGKLKGFUENA-UHFFFAOYSA-N
XLogP5.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxy-2-methoxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
CID 59593512
(E)-1-(3,5-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 172559232
1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 139808066
N-methoxy-N,3,5,5-tetramethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide
CID 143467174
(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 163192894
(E)-3-(2,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213043
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 67777793
[4-[3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3526790
(E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566844
(1E,4E)-1,5-bis(5-hydroxy-2-methoxyphenyl)penta-1,4-dien-3-one
CID 51036573

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one (CID 67189208) is 3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one is COc1cc(O)ccc1C=CC(=O)c1sc(C)c2c1CCC(C)(C)C2.
What is the InChIKey of 3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one?
The InChIKey is PLGRGKLKGFUENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S/c1-13-17-12-21(2,3)10-9-16(17)20(25-13)18(23)8-6-14-5-7-15(22)11-19(14)24-4/h5-8,11,22H,9-10,12H2,1-4H3.
What are the key properties of 3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one?
3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one has a molecular weight of 356.49 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-methoxyphenyl)-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 67189208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).