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

C25H29NO3S — CID 110551164

IUPAC3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C25H29NO3S/c1-4-5-9-16-26-24(27)22(19-12-14-20(15-13-19)29-17-18(2)3)23(25(26)28)30-21-10-7-6-8-11-21/h6-8,10-15,18H,4-5,9,16-17H2,1-3H3
InChIKeyQJDOENQZUHQJBR-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.78
Rot. Bonds10

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

3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110551164) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110551164
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C25H29NO3S/c1-4-5-9-16-26-24(27)22(19-12-14-20(15-13-19)29-17-18(2)3)23(25(26)28)30-21-10-7-6-8-11-21/h6-8,10-15,18H,4-5,9,16-17H2,1-3H3
InChIKeyQJDOENQZUHQJBR-UHFFFAOYSA-N
XLogP5.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110573182
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
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-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551154
3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110551025
3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
CID 110560034
1-(4-fluorophenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551672
3-(4-ethoxyphenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110546641
3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110549362
3-(4-chlorophenyl)sulfanyl-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551304
3-ethylsulfanyl-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551439

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione (CID 110551164) is 3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione is CCCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(OCC(C)C)cc2)C1=O.
What is the InChIKey of 3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is QJDOENQZUHQJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-4-5-9-16-26-24(27)22(19-12-14-20(15-13-19)29-17-18(2)3)23(25(26)28)30-21-10-7-6-8-11-21/h6-8,10-15,18H,4-5,9,16-17H2,1-3H3.
What are the key properties of 3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione?
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 423.58 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110551164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).