5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one

C24H20O4S — CID 1413434

IUPAC5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one
SMILESCc1ccc(-c2oc3cc(C)cc(C)c3c(=O)c2OCC(=O)c2cccs2)cc1
InChIInChI=1S/C24H20O4S/c1-14-6-8-17(9-7-14)23-24(27-13-18(25)20-5-4-10-29-20)22(26)21-16(3)11-15(2)12-19(21)28-23/h4-12H,13H2,1-3H3
InChIKeyZHAZEISHQJXVHR-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.71
Rot. Bonds5

About 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one

5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one (PubChem CID 1413434) has the molecular formula C24H20O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one.

Molecular Properties

Compound Name5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one
PubChem CID1413434
Molecular FormulaC24H20O4S
Molecular Weight404.49 g/mol
Exact Mass404.11
IUPAC Name5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one
SMILESCc1ccc(-c2oc3cc(C)cc(C)c3c(=O)c2OCC(=O)c2cccs2)cc1
InChIInChI=1S/C24H20O4S/c1-14-6-8-17(9-7-14)23-24(27-13-18(25)20-5-4-10-29-20)22(26)21-16(3)11-15(2)12-19(21)28-23/h4-12H,13H2,1-3H3
InChIKeyZHAZEISHQJXVHR-UHFFFAOYSA-N
XLogP5.71
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one
CID 1413433
N-cyclohexyl-2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 1413410
2-[2-(3,4-dimethoxyphenyl)-5,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 1413457
methyl 2-[2-(2-chlorophenyl)-5,7-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 1413359
2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1413424
N-[4-[2-[2-(2-chlorophenyl)-5,7-dimethyl-4-oxochromen-3-yl]oxyacetyl]phenyl]acetamide
CID 1413371
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770
2-(3,4-dimethylphenoxy)-1-thiophen-2-ylethanone
CID 43412330
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]-6,8-dimethyl-2-(4-methylphenyl)chromen-4-one
CID 1409351
3-[2-(1H-indol-3-yl)-2-oxoethoxy]-6,8-dimethyl-2-(4-methylphenyl)chromen-4-one
CID 1409356
2-[2-(2-chlorophenyl)-5,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 1413366
2-[6,8-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-N-(3,5-dimethylphenyl)acetamide
CID 1409338

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one?
The IUPAC name of 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one (CID 1413434) is 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one.
What is the SMILES notation for 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one?
The canonical SMILES for 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one is Cc1ccc(-c2oc3cc(C)cc(C)c3c(=O)c2OCC(=O)c2cccs2)cc1.
What is the InChIKey of 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one?
The InChIKey is ZHAZEISHQJXVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4S/c1-14-6-8-17(9-7-14)23-24(27-13-18(25)20-5-4-10-29-20)22(26)21-16(3)11-15(2)12-19(21)28-23/h4-12H,13H2,1-3H3.
What are the key properties of 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one?
5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one has a molecular weight of 404.49 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one is sourced from PubChem (CID 1413434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).