1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione

C24H29NO6S — CID 165175752

IUPAC1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1S(=O)(=O)CCN1C(=O)CCC1=O
InChIInChI=1S/C24H29NO6S/c1-3-4-5-8-18-15-19(26)22(17-9-6-7-16(2)14-17)23(29)24(18)32(30,31)13-12-25-20(27)10-11-21(25)28/h6-7,9,14-15,26,29H,3-5,8,10-13H2,1-2H3
InChIKeyOFZIOHLIUBOBSQ-UHFFFAOYSA-N
MW459.56 g/mol
LogP3.73
Rot. Bonds9

About 1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione

1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione (PubChem CID 165175752) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is 1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione
PubChem CID165175752
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione
SMILESCCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1S(=O)(=O)CCN1C(=O)CCC1=O
InChIInChI=1S/C24H29NO6S/c1-3-4-5-8-18-15-19(26)22(17-9-6-7-16(2)14-17)23(29)24(18)32(30,31)13-12-25-20(27)10-11-21(25)28/h6-7,9,14-15,26,29H,3-5,8,10-13H2,1-2H3
InChIKeyOFZIOHLIUBOBSQ-UHFFFAOYSA-N
XLogP3.73
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-3-(3-methylphenyl)-6-pentyl-N-propan-2-ylbenzenesulfonamide
CID 155576064
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 155576051
4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3-methylphenyl)-5-pentylbenzene-1,3-diol
CID 155576169
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-3-(4-methylpiperazin-1-yl)propanamide
CID 155576188
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(furan-2-yl)acetamide
CID 155576199
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 155576089
5-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]-3H-1,3,4-oxadiazol-2-one
CID 155575423
4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 155576082
7-hydroxy-2-methyl-8-(3-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459157
(1-methylcyclopropyl) N-[[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]methyl]carbamate
CID 166514097
methyl (2R)-1-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylbenzoyl]pyrrolidine-2-carboxylate
CID 156715959
2-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 175870750

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione (CID 165175752) is 1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione is CCCCCc1cc(O)c(-c2cccc(C)c2)c(O)c1S(=O)(=O)CCN1C(=O)CCC1=O.
What is the InChIKey of 1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione?
The InChIKey is OFZIOHLIUBOBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-3-4-5-8-18-15-19(26)22(17-9-6-7-16(2)14-17)23(29)24(18)32(30,31)13-12-25-20(27)10-11-21(25)28/h6-7,9,14-15,26,29H,3-5,8,10-13H2,1-2H3.
What are the key properties of 1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione?
1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione has a molecular weight of 459.56 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 165175752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).