1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione

C22H23ClN2O3 — CID 110549891

IUPAC1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)CCO)C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1C
InChIInChI=1S/C22H23ClN2O3/c1-13-5-7-16(11-15(13)3)19-20(24(4)9-10-26)22(28)25(21(19)27)18-12-17(23)8-6-14(18)2/h5-8,11-12,26H,9-10H2,1-4H3
InChIKeyQFGKFOHXUYTJJR-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.47
Rot. Bonds5

About 1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione

1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (PubChem CID 110549891) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
PubChem CID110549891
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)CCO)C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1C
InChIInChI=1S/C22H23ClN2O3/c1-13-5-7-16(11-15(13)3)19-20(24(4)9-10-26)22(28)25(21(19)27)18-12-17(23)8-6-14(18)2/h5-8,11-12,26H,9-10H2,1-4H3
InChIKeyQFGKFOHXUYTJJR-UHFFFAOYSA-N
XLogP3.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557285
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110548184
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110549722
1-(2,5-dichlorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110562167
1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110549801
3-(4-chlorophenyl)-1-(2-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110570518
3-(3,4-dimethylphenyl)-1-ethyl-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110548906
1-(3-chloro-4-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574379
3-(2,4-dimethylphenyl)-1-(2,5-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110579712
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110570769
3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110548995
1-(2,4-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110562093

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (CID 110549891) is 1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)CCO)C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The InChIKey is QFGKFOHXUYTJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-13-5-7-16(11-15(13)3)19-20(24(4)9-10-26)22(28)25(21(19)27)18-12-17(23)8-6-14(18)2/h5-8,11-12,26H,9-10H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione has a molecular weight of 398.89 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110549891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).