2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone

C24H29NO7S — CID 11996535

IUPAC2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone
SMILESCCc1c(O)cc(O)c(C(=O)c2ccc(OC)cc2)c1CC(=O)N1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C24H29NO7S/c1-4-18-19(13-22(28)25-11-9-17(10-12-25)33(3,30)31)23(21(27)14-20(18)26)24(29)15-5-7-16(32-2)8-6-15/h5-8,14,17,26-27H,4,9-13H2,1-3H3
InChIKeySZMLNUVKQDTYDM-UHFFFAOYSA-N
MW475.56 g/mol
LogP2.48
Rot. Bonds7

About 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone

2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone (PubChem CID 11996535) has the molecular formula C24H29NO7S and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone
PubChem CID11996535
Molecular FormulaC24H29NO7S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Name2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone
SMILESCCc1c(O)cc(O)c(C(=O)c2ccc(OC)cc2)c1CC(=O)N1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C24H29NO7S/c1-4-18-19(13-22(28)25-11-9-17(10-12-25)33(3,30)31)23(21(27)14-20(18)26)24(29)15-5-7-16(32-2)8-6-15/h5-8,14,17,26-27H,4,9-13H2,1-3H3
InChIKeySZMLNUVKQDTYDM-UHFFFAOYSA-N
XLogP2.48
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 23116449
1-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperidine-3-carboxamide
CID 11996090
1-(3-chlorophenyl)-4-[2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]acetyl]piperazin-2-one
CID 23116518
3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 71805673
3-methoxy-N-[2-(4-methylsulfonylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 90586455
3-(4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 71805517
[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate
CID 90587045
(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 90591701
1-(4-ethylpiperidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 67585408
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-naphthalen-1-ylethanone
CID 90591931
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone (CID 11996535) is 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone is CCc1c(O)cc(O)c(C(=O)c2ccc(OC)cc2)c1CC(=O)N1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
The InChIKey is SZMLNUVKQDTYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7S/c1-4-18-19(13-22(28)25-11-9-17(10-12-25)33(3,30)31)23(21(27)14-20(18)26)24(29)15-5-7-16(32-2)8-6-15/h5-8,14,17,26-27H,4,9-13H2,1-3H3.
What are the key properties of 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone?
2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone has a molecular weight of 475.56 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-(4-methylsulfonylpiperidin-1-yl)ethanone is sourced from PubChem (CID 11996535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).