3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C21H21Cl2NO4S — CID 110568407

IUPAC3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC(C)OCCCN1C(=O)C(SCc2ccco2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C21H21Cl2NO4S/c1-13(2)27-10-4-8-24-20(25)18(16-7-6-14(22)11-17(16)23)19(21(24)26)29-12-15-5-3-9-28-15/h3,5-7,9,11,13H,4,8,10,12H2,1-2H3
InChIKeyOEEUEDCXWCKWIH-UHFFFAOYSA-N
MW454.38 g/mol
LogP5.41
Rot. Bonds9

About 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110568407) has the molecular formula C21H21Cl2NO4S and a molecular weight of 454.38 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110568407
Molecular FormulaC21H21Cl2NO4S
Molecular Weight454.38 g/mol
Exact Mass453.06
IUPAC Name3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC(C)OCCCN1C(=O)C(SCc2ccco2)=C(c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C21H21Cl2NO4S/c1-13(2)27-10-4-8-24-20(25)18(16-7-6-14(22)11-17(16)23)19(21(24)26)29-12-15-5-3-9-28-15/h3,5-7,9,11,13H,4,8,10,12H2,1-2H3
InChIKeyOEEUEDCXWCKWIH-UHFFFAOYSA-N
XLogP5.41
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 55.41
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

3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568301
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568298
3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110568746
1-(3-butoxypropyl)-3-(2,4-dichlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110568535
3-(2,4-dichlorophenyl)-1-(3-ethoxypropyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568563
1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578475
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110568398
1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560147
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione
CID 110568582
3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
CID 110559998
1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110568071
3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569929

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110568407) is 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is CC(C)OCCCN1C(=O)C(SCc2ccco2)=C(c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is OEEUEDCXWCKWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO4S/c1-13(2)27-10-4-8-24-20(25)18(16-7-6-14(22)11-17(16)23)19(21(24)26)29-12-15-5-3-9-28-15/h3,5-7,9,11,13H,4,8,10,12H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 454.38 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110568407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).