3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione

C18H23NO4S — CID 110549177

IUPAC3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(SCCO)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C18H23NO4S/c1-12-5-6-14(11-13(12)2)15-16(24-10-8-20)18(22)19(17(15)21)7-4-9-23-3/h5-6,11,20H,4,7-10H2,1-3H3
InChIKeyYCZMCFIBCITFJY-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.15
Rot. Bonds8

About 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione (PubChem CID 110549177) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
PubChem CID110549177
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(SCCO)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C18H23NO4S/c1-12-5-6-14(11-13(12)2)15-16(24-10-8-20)18(22)19(17(15)21)7-4-9-23-3/h5-6,11,20H,4,7-10H2,1-3H3
InChIKeyYCZMCFIBCITFJY-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549207
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110564369
3-(3,4-dimethylphenyl)-4-hydroxy-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110584336
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110549425
3-[bis(2-methoxyethyl)amino]-4-(3,4-dimethylphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110549163
3-ethylsulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572748
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549933
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110564470
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110556227
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110549005
3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110548995
3-(2-hydroxyethylsulfanyl)-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572520

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione (CID 110549177) is 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione is COCCCN1C(=O)C(SCCO)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The InChIKey is YCZMCFIBCITFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-12-5-6-14(11-13(12)2)15-16(24-10-8-20)18(22)19(17(15)21)7-4-9-23-3/h5-6,11,20H,4,7-10H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione has a molecular weight of 349.45 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110549177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).