1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C26H25NO4S — CID 110567016

IUPAC1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccccc3OC)C2=O)cc1
InChIInChI=1S/C26H25NO4S/c1-3-4-8-18-12-14-19(15-13-18)27-25(28)23(21-10-5-6-11-22(21)30-2)24(26(27)29)32-17-20-9-7-16-31-20/h5-7,9-16H,3-4,8,17H2,1-2H3
InChIKeyRDGYARNDQLJRSO-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.85
Rot. Bonds9

About 1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110567016) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110567016
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Name1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccccc3OC)C2=O)cc1
InChIInChI=1S/C26H25NO4S/c1-3-4-8-18-12-14-19(15-13-18)27-25(28)23(21-10-5-6-11-22(21)30-2)24(26(27)29)32-17-20-9-7-16-31-20/h5-7,9-16H,3-4,8,17H2,1-2H3
InChIKeyRDGYARNDQLJRSO-UHFFFAOYSA-N
XLogP5.85
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.85
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-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110570703
1-(2,4-difluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567796
1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567546
3-(2,4-dichlorophenyl)-1-(4-ethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110568746
3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557455
3-ethylsulfanyl-1-(furan-2-ylmethyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565616
3-benzylsulfanyl-1-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566918
1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567393
1-(3-chloro-4-methoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557209
1-[4-(diethylamino)phenyl]-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565310
3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110558205
3-(furan-2-ylmethylsulfanyl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575872

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110567016) is 1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(SCc3ccco3)=C(c3ccccc3OC)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is RDGYARNDQLJRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-3-4-8-18-12-14-19(15-13-18)27-25(28)23(21-10-5-6-11-22(21)30-2)24(26(27)29)32-17-20-9-7-16-31-20/h5-7,9-16H,3-4,8,17H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 447.56 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110567016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).