1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C24H27NO4S — CID 110575356

IUPAC1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C24H27NO4S/c1-16(2)29-19-12-10-17(11-13-19)21-22(30-15-20-9-6-14-28-20)24(27)25(23(21)26)18-7-4-3-5-8-18/h6,9-14,16,18H,3-5,7-8,15H2,1-2H3
InChIKeySVJBWAVZMIWIKQ-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.41
Rot. Bonds7

About 1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575356) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575356
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C24H27NO4S/c1-16(2)29-19-12-10-17(11-13-19)21-22(30-15-20-9-6-14-28-20)24(27)25(23(21)26)18-7-4-3-5-8-18/h6,9-14,16,18H,3-5,7-8,15H2,1-2H3
InChIKeySVJBWAVZMIWIKQ-UHFFFAOYSA-N
XLogP5.41
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575356) is 1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of 1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is SVJBWAVZMIWIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-16(2)29-19-12-10-17(11-13-19)21-22(30-15-20-9-6-14-28-20)24(27)25(23(21)26)18-7-4-3-5-8-18/h6,9-14,16,18H,3-5,7-8,15H2,1-2H3.
What are the key properties of 1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 425.55 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).