3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione

C21H29NO4S — CID 110564495

IUPAC3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SC(C)C)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C21H29NO4S/c1-6-7-8-9-12-22-20(23)18(19(21(22)24)27-14(2)3)15-10-11-16(25-4)17(13-15)26-5/h10-11,13-14H,6-9,12H2,1-5H3
InChIKeyAQVWMBSKUQJUPS-UHFFFAOYSA-N
MW391.53 g/mol
LogP4.51
Rot. Bonds10

About 3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110564495) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110564495
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SC(C)C)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C21H29NO4S/c1-6-7-8-9-12-22-20(23)18(19(21(22)24)27-14(2)3)15-10-11-16(25-4)17(13-15)26-5/h10-11,13-14H,6-9,12H2,1-5H3
InChIKeyAQVWMBSKUQJUPS-UHFFFAOYSA-N
XLogP4.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
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

1-hexyl-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110556781
3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110583712
3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110583685
1-butyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546566
3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110564488
3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564982
3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564892
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110564369
3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564689
1-hexyl-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553508
3-(3,4-dimethoxyphenyl)-1-hexyl-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110564491
3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564363

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110564495) is 3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione is CCCCCCN1C(=O)C(SC(C)C)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is AQVWMBSKUQJUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-6-7-8-9-12-22-20(23)18(19(21(22)24)27-14(2)3)15-10-11-16(25-4)17(13-15)26-5/h10-11,13-14H,6-9,12H2,1-5H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 391.53 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110564495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).