3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione

C26H30ClNO2S — CID 110560034

IUPAC3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
SMILESCCCCCCCCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C26H30ClNO2S/c1-2-3-4-5-6-7-8-12-19-28-25(29)23(20-13-10-9-11-14-20)24(26(28)30)31-22-17-15-21(27)16-18-22/h9-11,13-18H,2-8,12,19H2,1H3
InChIKeyMTYZRCSYPBZHLG-UHFFFAOYSA-N
MW456.05 g/mol
LogP7.35
Rot. Bonds12

About 3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione (PubChem CID 110560034) has the molecular formula C26H30ClNO2S and a molecular weight of 456.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
PubChem CID110560034
Molecular FormulaC26H30ClNO2S
Molecular Weight456.05 g/mol
Exact Mass455.17
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
SMILESCCCCCCCCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C1=O
InChIInChI=1S/C26H30ClNO2S/c1-2-3-4-5-6-7-8-12-19-28-25(29)23(20-13-10-9-11-14-20)24(26(28)30)31-22-17-15-21(27)16-18-22/h9-11,13-18H,2-8,12,19H2,1H3
InChIKeyMTYZRCSYPBZHLG-UHFFFAOYSA-N
XLogP7.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.05
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione (CID 110560034) is 3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione is CCCCCCCCCCN1C(=O)C(Sc2ccc(Cl)cc2)=C(c2ccccc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione?
The InChIKey is MTYZRCSYPBZHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO2S/c1-2-3-4-5-6-7-8-12-19-28-25(29)23(20-13-10-9-11-14-20)24(26(28)30)31-22-17-15-21(27)16-18-22/h9-11,13-18H,2-8,12,19H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione has a molecular weight of 456.05 g/mol, XLogP of 7.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).