3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C25H26ClNO3S — CID 110575353

IUPAC3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C25H26ClNO3S/c1-16(2)30-20-12-8-17(9-13-20)22-23(31-21-14-10-18(26)11-15-21)25(29)27(24(22)28)19-6-4-3-5-7-19/h8-16,19H,3-7H2,1-2H3
InChIKeyOFOYLSXKAACXQH-UHFFFAOYSA-N
MW456.01 g/mol
LogP6.33
Rot. Bonds6

About 3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575353) has the molecular formula C25H26ClNO3S and a molecular weight of 456.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575353
Molecular FormulaC25H26ClNO3S
Molecular Weight456.01 g/mol
Exact Mass455.13
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C25H26ClNO3S/c1-16(2)30-20-12-8-17(9-13-20)22-23(31-21-14-10-18(26)11-15-21)25(29)27(24(22)28)19-6-4-3-5-7-19/h8-16,19H,3-7H2,1-2H3
InChIKeyOFOYLSXKAACXQH-UHFFFAOYSA-N
XLogP6.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione with MolForge

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Related Compounds

1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575379
1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575356
1-cycloheptyl-3-piperidin-1-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575359
1-cycloheptyl-3-(4-propan-2-yloxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110575363
1-cyclooctyl-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575386
1-cyclohexyl-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575343
1-cyclododecyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572712
1-cycloheptyl-3-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110572667
1-cyclooctyl-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110541560
3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110583180
1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575335
1-cycloheptyl-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110559665

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575353) is 3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is OFOYLSXKAACXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3S/c1-16(2)30-20-12-8-17(9-13-20)22-23(31-21-14-10-18(26)11-15-21)25(29)27(24(22)28)19-6-4-3-5-7-19/h8-16,19H,3-7H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 456.01 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-cyclohexyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).