3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione

C21H28ClNO2 — CID 110584214

IUPAC3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCCCCCCCCCN1C(=O)C(Cl)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H28ClNO2/c1-3-4-5-6-7-8-9-10-15-23-20(24)18(19(22)21(23)25)17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKeyDJABLBFUHHYVGP-UHFFFAOYSA-N
MW361.91 g/mol
LogP5.45
Rot. Bonds10

About 3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione

3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110584214) has the molecular formula C21H28ClNO2 and a molecular weight of 361.91 g/mol. Its IUPAC name is 3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110584214
Molecular FormulaC21H28ClNO2
Molecular Weight361.91 g/mol
Exact Mass361.18
IUPAC Name3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCCCCCCCCCN1C(=O)C(Cl)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H28ClNO2/c1-3-4-5-6-7-8-9-10-15-23-20(24)18(19(22)21(23)25)17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKeyDJABLBFUHHYVGP-UHFFFAOYSA-N
XLogP5.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.91
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-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-chloro-1-(3-ethoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584216
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110583712
3-ethylsulfanyl-1-hexyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572963
3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110583685
3-chloro-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110584186
1-hexyl-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110572931
3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110573182
3-chloro-4-phenyl-1-propylpyrrole-2,5-dione
CID 110583431
1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572943

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110584214) is 3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione is CCCCCCCCCCN1C(=O)C(Cl)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is DJABLBFUHHYVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO2/c1-3-4-5-6-7-8-9-10-15-23-20(24)18(19(22)21(23)25)17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3.
What are the key properties of 3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione?
3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 361.91 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).