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

C19H16ClNO2 — CID 110584853

IUPAC1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c(C)c1
InChIInChI=1S/C19H16ClNO2/c1-12-8-9-15(13(2)10-12)16-17(20)19(23)21(18(16)22)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyKKIWNCLWCUQTOL-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.82
Rot. Bonds3

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

1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110584853) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110584853
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Name1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c(C)c1
InChIInChI=1S/C19H16ClNO2/c1-12-8-9-15(13(2)10-12)16-17(20)19(23)21(18(16)22)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyKKIWNCLWCUQTOL-UHFFFAOYSA-N
XLogP3.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-hydroxypyrrole-2,5-dione
CID 110582624
1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione
CID 720409
1-benzyl-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578391
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110578118
3-chloro-4-(2,4-dimethylphenyl)-1-methylpyrrole-2,5-dione
CID 110584858
1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583813
3-chloro-4-(2,4-dimethylphenyl)-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110584827
1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione
CID 101463222
3-chloro-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110584186
3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110578184
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110578268
1-benzyl-3-chloro-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 10806820

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (CID 110584853) is 1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c(C)c1.
What is the InChIKey of 1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is KKIWNCLWCUQTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c1-12-8-9-15(13(2)10-12)16-17(20)19(23)21(18(16)22)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of 1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 325.80 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).