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

C25H29NO4S — CID 110546836

IUPAC1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCCCC3)C2=O)cc1
InChIInChI=1S/C25H29NO4S/c1-2-29-20-14-12-18(13-15-20)22-23(31-17-21-11-8-16-30-21)25(28)26(24(22)27)19-9-6-4-3-5-7-10-19/h8,11-16,19H,2-7,9-10,17H2,1H3
InChIKeySGACPOQHZFKJQD-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.80
Rot. Bonds7

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

1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110546836) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110546836
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCCCC3)C2=O)cc1
InChIInChI=1S/C25H29NO4S/c1-2-29-20-14-12-18(13-15-20)22-23(31-17-21-11-8-16-30-21)25(28)26(24(22)27)19-9-6-4-3-5-7-10-19/h8,11-16,19H,2-7,9-10,17H2,1H3
InChIKeySGACPOQHZFKJQD-UHFFFAOYSA-N
XLogP5.80
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575356
3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110569867
1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110549109
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
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110547781
3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547260
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110546945
1-(4-chloro-2-methylphenyl)-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547908
1-cyclohexyl-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546758
1-(2-ethoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557191

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110546836) is 1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCCCC3)C2=O)cc1.
What is the InChIKey of 1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is SGACPOQHZFKJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-2-29-20-14-12-18(13-15-20)22-23(31-17-21-11-8-16-30-21)25(28)26(24(22)27)19-9-6-4-3-5-7-10-19/h8,11-16,19H,2-7,9-10,17H2,1H3.
What are the key properties of 1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 439.58 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110546836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).