3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione

C25H27NO4S — CID 110551025

IUPAC3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(Sc3ccccc3)C(=O)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C25H27NO4S/c1-17(2)16-30-19-12-10-18(11-13-19)22-23(31-21-8-4-3-5-9-21)25(28)26(24(22)27)15-20-7-6-14-29-20/h3-5,8-13,17,20H,6-7,14-16H2,1-2H3
InChIKeyQMJXAYJONQVVBC-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.77
Rot. Bonds8

About 3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione

3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110551025) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110551025
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(Sc3ccccc3)C(=O)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C25H27NO4S/c1-17(2)16-30-19-12-10-18(11-13-19)22-23(31-21-8-4-3-5-9-21)25(28)26(24(22)27)15-20-7-6-14-29-20/h3-5,8-13,17,20H,6-7,14-16H2,1-2H3
InChIKeyQMJXAYJONQVVBC-UHFFFAOYSA-N
XLogP4.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.77
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

3-(2-hydroxyethylsulfanyl)-4-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 110551030
3-[4-(2-methylpropoxy)phenyl]-4-morpholin-4-yl-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 110551013
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110551164
1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551672
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551265
1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551728
3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551304
3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576448
3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546322
3-(4-chlorophenyl)sulfanyl-4-[4-(2-methylpropoxy)phenyl]-1-propan-2-ylpyrrole-2,5-dione
CID 110551619
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108614376
1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575379

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110551025) is 3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione is CC(C)COc1ccc(C2=C(Sc3ccccc3)C(=O)N(CC3CCCO3)C2=O)cc1.
What is the InChIKey of 3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is QMJXAYJONQVVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-17(2)16-30-19-12-10-18(11-13-19)22-23(31-21-8-4-3-5-9-21)25(28)26(24(22)27)15-20-7-6-14-29-20/h3-5,8-13,17,20H,6-7,14-16H2,1-2H3.
What are the key properties of 3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione?
3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 437.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110551025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).