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

C22H23ClN2O4 — CID 110549801

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N(C)CCO)C2=O)cc1Cl
InChIInChI=1S/C22H23ClN2O4/c1-13-5-6-15(11-14(13)2)19-20(24(3)9-10-26)22(28)25(21(19)27)16-7-8-18(29-4)17(23)12-16/h5-8,11-12,26H,9-10H2,1-4H3
InChIKeyLRHOODOHNLNMDK-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.17
Rot. Bonds6

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

1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (PubChem CID 110549801) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
PubChem CID110549801
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N(C)CCO)C2=O)cc1Cl
InChIInChI=1S/C22H23ClN2O4/c1-13-5-6-15(11-14(13)2)19-20(24(3)9-10-26)22(28)25(21(19)27)16-7-8-18(29-4)17(23)12-16/h5-8,11-12,26H,9-10H2,1-4H3
InChIKeyLRHOODOHNLNMDK-UHFFFAOYSA-N
XLogP3.17
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110548184
1-(3-chloro-4-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574379
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110549722
1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110545509
1-(5-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110549891
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110570769
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550452
1-(5-chloro-2-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557285
3-(3,4-dimethylphenyl)-1-ethyl-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110548906
3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110548995
1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110542939
1-[4-(dimethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555753

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (CID 110549801) is 1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is COc1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N(C)CCO)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The InChIKey is LRHOODOHNLNMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-13-5-6-15(11-14(13)2)19-20(24(3)9-10-26)22(28)25(21(19)27)16-7-8-18(29-4)17(23)12-16/h5-8,11-12,26H,9-10H2,1-4H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione has a molecular weight of 414.89 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110549801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).