3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

C23H24ClNO3S — CID 110569867

IUPAC3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccco2)=C(c2ccc(Cl)cc2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C23H24ClNO3S/c24-17-12-10-16(11-13-17)20-21(29-15-19-9-6-14-28-19)23(27)25(22(20)26)18-7-4-2-1-3-5-8-18/h6,9-14,18H,1-5,7-8,15H2
InChIKeyVCRFQNSYIUGGPO-UHFFFAOYSA-N
MW429.97 g/mol
LogP6.06
Rot. Bonds5

About 3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110569867) has the molecular formula C23H24ClNO3S and a molecular weight of 429.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110569867
Molecular FormulaC23H24ClNO3S
Molecular Weight429.97 g/mol
Exact Mass429.12
IUPAC Name3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccco2)=C(c2ccc(Cl)cc2)C(=O)N1C1CCCCCCC1
InChIInChI=1S/C23H24ClNO3S/c24-17-12-10-16(11-13-17)20-21(29-15-19-9-6-14-28-19)23(27)25(22(20)26)18-7-4-2-1-3-5-8-18/h6,9-14,18H,1-5,7-8,15H2
InChIKeyVCRFQNSYIUGGPO-UHFFFAOYSA-N
XLogP6.06
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572668
1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110549109
1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546836
1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575356
N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562838
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578711
1-(4-chlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573967
3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571105
1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110570703
1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110559704
1-(5-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573584
3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575353

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110569867) is 3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is O=C1C(SCc2ccco2)=C(c2ccc(Cl)cc2)C(=O)N1C1CCCCCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is VCRFQNSYIUGGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3S/c24-17-12-10-16(11-13-17)20-21(29-15-19-9-6-14-28-19)23(27)25(22(20)26)18-7-4-2-1-3-5-8-18/h6,9-14,18H,1-5,7-8,15H2.
What are the key properties of 3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 429.97 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110569867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).