2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one

C25H34O9S2 — CID 154400068

IUPAC2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
SMILESCCOc1cc(C(CS(C)(=O)=O)C(=O)C(CS(C)(=O)=O)c2ccc(OC)c(OCC)c2)ccc1OC
InChIInChI=1S/C25H34O9S2/c1-7-33-23-13-17(9-11-21(23)31-3)19(15-35(5,27)28)25(26)20(16-36(6,29)30)18-10-12-22(32-4)24(14-18)34-8-2/h9-14,19-20H,7-8,15-16H2,1-6H3
InChIKeyXZHDJRVXJYXARL-UHFFFAOYSA-N
MW542.67 g/mol
LogP3.03
Rot. Bonds14

About 2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one

2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one (PubChem CID 154400068) has the molecular formula C25H34O9S2 and a molecular weight of 542.67 g/mol. Its IUPAC name is 2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
PubChem CID154400068
Molecular FormulaC25H34O9S2
Molecular Weight542.67 g/mol
Exact Mass542.16
IUPAC Name2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
SMILESCCOc1cc(C(CS(C)(=O)=O)C(=O)C(CS(C)(=O)=O)c2ccc(OC)c(OCC)c2)ccc1OC
InChIInChI=1S/C25H34O9S2/c1-7-33-23-13-17(9-11-21(23)31-3)19(15-35(5,27)28)25(26)20(16-36(6,29)30)18-10-12-22(32-4)24(14-18)34-8-2/h9-14,19-20H,7-8,15-16H2,1-6H3
InChIKeyXZHDJRVXJYXARL-UHFFFAOYSA-N
XLogP3.03
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 142700262
N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)ethyl]methanesulfonamide
CID 66838352
1,3-bis(3-ethoxy-4-methoxyphenyl)-1,3-bis(4-methylphenyl)propan-2-one
CID 141342275
N-[acetamido-(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 5120159
(2R)-2-amino-2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 124634766
1-(3-ethoxy-4-methoxyphenyl)ethanol
CID 59391643
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825210
3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629532

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one?
The IUPAC name of 2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one (CID 154400068) is 2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one.
What is the SMILES notation for 2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one?
The canonical SMILES for 2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one is CCOc1cc(C(CS(C)(=O)=O)C(=O)C(CS(C)(=O)=O)c2ccc(OC)c(OCC)c2)ccc1OC.
What is the InChIKey of 2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one?
The InChIKey is XZHDJRVXJYXARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O9S2/c1-7-33-23-13-17(9-11-21(23)31-3)19(15-35(5,27)28)25(26)20(16-36(6,29)30)18-10-12-22(32-4)24(14-18)34-8-2/h9-14,19-20H,7-8,15-16H2,1-6H3.
What are the key properties of 2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one?
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one has a molecular weight of 542.67 g/mol, XLogP of 3.03, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one is sourced from PubChem (CID 154400068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).