3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C22H22ClNO3S — CID 110569929

IUPAC3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC(C)OCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H22ClNO3S/c1-15(2)27-14-6-13-24-21(25)19(16-9-11-17(23)12-10-16)20(22(24)26)28-18-7-4-3-5-8-18/h3-5,7-12,15H,6,13-14H2,1-2H3
InChIKeyYOMJHVBTHBTCFZ-UHFFFAOYSA-N
MW415.94 g/mol
LogP5.03
Rot. Bonds8

About 3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110569929) has the molecular formula C22H22ClNO3S and a molecular weight of 415.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110569929
Molecular FormulaC22H22ClNO3S
Molecular Weight415.94 g/mol
Exact Mass415.10
IUPAC Name3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC(C)OCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H22ClNO3S/c1-15(2)27-14-6-13-24-21(25)19(16-9-11-17(23)12-10-16)20(22(24)26)28-18-7-4-3-5-8-18/h3-5,7-12,15H,6,13-14H2,1-2H3
InChIKeyYOMJHVBTHBTCFZ-UHFFFAOYSA-N
XLogP5.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 55.03
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-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572747
3-(4-chlorophenyl)sulfanyl-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559547
3-(4-chlorophenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110581858
3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
CID 110560034
3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110569924
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-phenylpyrrole-2,5-dione
CID 110559442
3-[4-(2-methylpropoxy)phenyl]-1-pentyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110551164
3-chloro-4-(4-fluorophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110580805
3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110573182
3-(4-chlorophenyl)sulfanyl-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110543224
3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564363
1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549449

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110569929) is 3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is CC(C)OCCCN1C(=O)C(Sc2ccccc2)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is YOMJHVBTHBTCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3S/c1-15(2)27-14-6-13-24-21(25)19(16-9-11-17(23)12-10-16)20(22(24)26)28-18-7-4-3-5-8-18/h3-5,7-12,15H,6,13-14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 415.94 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-phenylsulfanyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110569929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).