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

C28H27NO3S — CID 110551728

IUPAC1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(Sc3ccccc3)=C(c3ccc(OCC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C28H27NO3S/c1-4-20-10-14-22(15-11-20)29-27(30)25(21-12-16-23(17-13-21)32-18-19(2)3)26(28(29)31)33-24-8-6-5-7-9-24/h5-17,19H,4,18H2,1-3H3
InChIKeyIFDLPEFLDKBQTN-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.36
Rot. Bonds8

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

1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110551728) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110551728
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(Sc3ccccc3)=C(c3ccc(OCC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C28H27NO3S/c1-4-20-10-14-22(15-11-20)29-27(30)25(21-12-16-23(17-13-21)32-18-19(2)3)26(28(29)31)33-24-8-6-5-7-9-24/h5-17,19H,4,18H2,1-3H3
InChIKeyIFDLPEFLDKBQTN-UHFFFAOYSA-N
XLogP6.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.36
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

1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551672
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-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110546163
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110551164
3-phenyl-4-phenylsulfanyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561367
1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557451
3-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110550036
4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
CID 110576191
4-[3-(4-methoxyphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-1-yl]benzonitrile
CID 110558095
1-(4-ethylphenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577419
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551265

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione (CID 110551728) is 1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione is CCc1ccc(N2C(=O)C(Sc3ccccc3)=C(c3ccc(OCC(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is IFDLPEFLDKBQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-4-20-10-14-22(15-11-20)29-27(30)25(21-12-16-23(17-13-21)32-18-19(2)3)26(28(29)31)33-24-8-6-5-7-9-24/h5-17,19H,4,18H2,1-3H3.
What are the key properties of 1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione?
1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 457.60 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110551728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).