3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione

C25H23NO5S — CID 110546945

IUPAC3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCc3ccco3)C(=O)N(Cc3ccccc3OC)C2=O)cc1
InChIInChI=1S/C25H23NO5S/c1-3-30-19-12-10-17(11-13-19)22-23(32-16-20-8-6-14-31-20)25(28)26(24(22)27)15-18-7-4-5-9-21(18)29-2/h4-14H,3,15-16H2,1-2H3
InChIKeyMYXCALJQKBIVPU-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.90
Rot. Bonds9

About 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione

3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione (PubChem CID 110546945) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
PubChem CID110546945
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCc3ccco3)C(=O)N(Cc3ccccc3OC)C2=O)cc1
InChIInChI=1S/C25H23NO5S/c1-3-30-19-12-10-17(11-13-19)22-23(32-16-20-8-6-14-31-20)25(28)26(24(22)27)15-18-7-4-5-9-21(18)29-2/h4-14H,3,15-16H2,1-2H3
InChIKeyMYXCALJQKBIVPU-UHFFFAOYSA-N
XLogP4.90
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557191
3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564436
1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110543351
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110547781
1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546836
3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547260
1-(4-chloro-2-methylphenyl)-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547908
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558892
3-ethylsulfanyl-1-(furan-2-ylmethyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565616
3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576324
1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560147

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione (CID 110546945) is 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione is CCOc1ccc(C2=C(SCc3ccco3)C(=O)N(Cc3ccccc3OC)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione?
The InChIKey is MYXCALJQKBIVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-3-30-19-12-10-17(11-13-19)22-23(32-16-20-8-6-14-31-20)25(28)26(24(22)27)15-18-7-4-5-9-21(18)29-2/h4-14H,3,15-16H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione?
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione has a molecular weight of 449.53 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110546945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).