1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one

C26H36O5S — CID 118406582

IUPAC1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one
SMILESCOc1ccc(Oc2ccc(C(=O)C(SCC(C)OC(C)C)C(C)(C)C)cc2)c(OC)c1
InChIInChI=1S/C26H36O5S/c1-17(2)30-18(3)16-32-25(26(4,5)6)24(27)19-9-11-20(12-10-19)31-22-14-13-21(28-7)15-23(22)29-8/h9-15,17-18,25H,16H2,1-8H3
InChIKeyVDKCTKRUKULEOY-UHFFFAOYSA-N
MW460.64 g/mol
LogP6.64
Rot. Bonds11

About 1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one

1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one (PubChem CID 118406582) has the molecular formula C26H36O5S and a molecular weight of 460.64 g/mol. Its IUPAC name is 1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one
PubChem CID118406582
Molecular FormulaC26H36O5S
Molecular Weight460.64 g/mol
Exact Mass460.23
IUPAC Name1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one
SMILESCOc1ccc(Oc2ccc(C(=O)C(SCC(C)OC(C)C)C(C)(C)C)cc2)c(OC)c1
InChIInChI=1S/C26H36O5S/c1-17(2)30-18(3)16-32-25(26(4,5)6)24(27)19-9-11-20(12-10-19)31-22-14-13-21(28-7)15-23(22)29-8/h9-15,17-18,25H,16H2,1-8H3
InChIKeyVDKCTKRUKULEOY-UHFFFAOYSA-N
XLogP6.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one with MolForge

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Related Compounds

1-[4-(6,7-dimethoxynaphthalen-2-yl)oxyphenyl]-2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutan-1-one
CID 118406236
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
2-(2-ethoxyethylsulfanyl)-1-[4-(6-methoxynaphthalen-2-yl)oxynaphthalen-1-yl]-3,3-dimethylbutan-1-one
CID 118406558
(2R)-2-amino-1-(4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 54567584
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968901
4-(2,4-dimethoxyphenoxy)benzaldehyde
CID 118874779
1-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]propan-1-one
CID 166402330
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one?
The IUPAC name of 1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one (CID 118406582) is 1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one.
What is the SMILES notation for 1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one?
The canonical SMILES for 1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one is COc1ccc(Oc2ccc(C(=O)C(SCC(C)OC(C)C)C(C)(C)C)cc2)c(OC)c1.
What is the InChIKey of 1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one?
The InChIKey is VDKCTKRUKULEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5S/c1-17(2)30-18(3)16-32-25(26(4,5)6)24(27)19-9-11-20(12-10-19)31-22-14-13-21(28-7)15-23(22)29-8/h9-15,17-18,25H,16H2,1-8H3.
What are the key properties of 1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one?
1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one has a molecular weight of 460.64 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethoxyphenoxy)phenyl]-3,3-dimethyl-2-(2-propan-2-yloxypropylsulfanyl)butan-1-one is sourced from PubChem (CID 118406582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).