1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione

C27H25NO3S — CID 110557451

IUPAC1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(Sc3ccccc3)=C(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C27H25NO3S/c1-3-4-8-19-11-15-21(16-12-19)28-26(29)24(20-13-17-22(31-2)18-14-20)25(27(28)30)32-23-9-6-5-7-10-23/h5-7,9-18H,3-4,8H2,1-2H3
InChIKeyOUHNKKICWVLMDQ-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.11
Rot. Bonds8

About 1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110557451) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110557451
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Name1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(Sc3ccccc3)=C(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C27H25NO3S/c1-3-4-8-19-11-15-21(16-12-19)28-26(29)24(20-13-17-22(31-2)18-14-20)25(27(28)30)32-23-9-6-5-7-10-23/h5-7,9-18H,3-4,8H2,1-2H3
InChIKeyOUHNKKICWVLMDQ-UHFFFAOYSA-N
XLogP6.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557455
1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557456
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
CID 110558095
1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551728
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110570652
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
1-(3-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557070
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557545
1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110546163
3-phenyl-4-phenylsulfanyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561367
1-(3-methoxyphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574859
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110550036

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110557451) is 1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(Sc3ccccc3)=C(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is OUHNKKICWVLMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-3-4-8-19-11-15-21(16-12-19)28-26(29)24(20-13-17-22(31-2)18-14-20)25(27(28)30)32-23-9-6-5-7-10-23/h5-7,9-18H,3-4,8H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 443.57 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110557451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).