3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione

C20H26ClNO2 — CID 110582139

IUPAC3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(Cl)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C20H26ClNO2/c1-4-5-6-7-8-9-12-22-19(23)17(18(21)20(22)24)16-11-10-14(2)15(3)13-16/h10-11,13H,4-9,12H2,1-3H3
InChIKeyKVIOBCRSCBNQDQ-UHFFFAOYSA-N
MW347.89 g/mol
LogP4.98
Rot. Bonds8

About 3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione

3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione (PubChem CID 110582139) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
PubChem CID110582139
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(Cl)=C(c2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C20H26ClNO2/c1-4-5-6-7-8-9-12-22-19(23)17(18(21)20(22)24)16-11-10-14(2)15(3)13-16/h10-11,13H,4-9,12H2,1-3H3
InChIKeyKVIOBCRSCBNQDQ-UHFFFAOYSA-N
XLogP4.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 54.98
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-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584214
3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione
CID 110583712
3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110583685
3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110549362
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110549357
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582140
3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110548794
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548777
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
3-(3,4-dimethylphenyl)-1-hexyl-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110549352
3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548769

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione (CID 110582139) is 3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione is CCCCCCCCN1C(=O)C(Cl)=C(c2ccc(C)c(C)c2)C1=O.
What is the InChIKey of 3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione?
The InChIKey is KVIOBCRSCBNQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-4-5-6-7-8-9-12-22-19(23)17(18(21)20(22)24)16-11-10-14(2)15(3)13-16/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of 3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione?
3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione has a molecular weight of 347.89 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione is sourced from PubChem (CID 110582139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).