1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

C25H28ClNO3S — CID 110549449

IUPAC1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C25H28ClNO3S/c1-4-5-14-30-15-6-13-27-24(28)22(19-8-7-17(2)18(3)16-19)23(25(27)29)31-21-11-9-20(26)10-12-21/h7-12,16H,4-6,13-15H2,1-3H3
InChIKeyUIJKTMOJPGBSIG-UHFFFAOYSA-N
MW458.02 g/mol
LogP6.04
Rot. Bonds10

About 1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110549449) has the molecular formula C25H28ClNO3S and a molecular weight of 458.02 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110549449
Molecular FormulaC25H28ClNO3S
Molecular Weight458.02 g/mol
Exact Mass457.15
IUPAC Name1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCCCOCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C25H28ClNO3S/c1-4-5-14-30-15-6-13-27-24(28)22(19-8-7-17(2)18(3)16-19)23(25(27)29)31-21-11-9-20(26)10-12-21/h7-12,16H,4-6,13-15H2,1-3H3
InChIKeyUIJKTMOJPGBSIG-UHFFFAOYSA-N
XLogP6.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.02
LogP ≤ 56.04
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-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110549005
3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110549362
1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110584347
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589144
3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572747
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110581868
3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
CID 110560034
1-(3-butoxypropyl)-3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589142
1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110549443
3-chloro-1-decyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582133
3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
CID 110582139
3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569929

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110549449) is 1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is CCCCOCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is UIJKTMOJPGBSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3S/c1-4-5-14-30-15-6-13-27-24(28)22(19-8-7-17(2)18(3)16-19)23(25(27)29)31-21-11-9-20(26)10-12-21/h7-12,16H,4-6,13-15H2,1-3H3.
What are the key properties of 1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 458.02 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110549449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).