1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione

C21H21ClN2O4 — CID 110548140

IUPAC1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N(C)CCO)C(=O)N(c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C21H21ClN2O4/c1-3-28-15-10-8-14(9-11-15)18-19(23(2)12-13-25)21(27)24(20(18)26)17-7-5-4-6-16(17)22/h4-11,25H,3,12-13H2,1-2H3
InChIKeyGIUWOJTUBDXSTG-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.95
Rot. Bonds7

About 1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione

1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (PubChem CID 110548140) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
PubChem CID110548140
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N(C)CCO)C(=O)N(c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C21H21ClN2O4/c1-3-28-15-10-8-14(9-11-15)18-19(23(2)12-13-25)21(27)24(20(18)26)17-7-5-4-6-16(17)22/h4-11,25H,3,12-13H2,1-2H3
InChIKeyGIUWOJTUBDXSTG-UHFFFAOYSA-N
XLogP2.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.95
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

3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110547775
3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110547860
1-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110547738
1-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110547467
1-(2,3-dichlorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110562231
3-(4-chlorophenyl)-1-(2-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110570518
1-(2,5-dichlorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110562167
3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]-1-propylpyrrole-2,5-dione
CID 110546593
3-[2-hydroxyethyl(methyl)amino]-1-(2-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576211
3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548151
3-[2-hydroxyethyl(methyl)amino]-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione
CID 110561417
1-(5-chloro-2-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557285

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione (CID 110548140) is 1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is CCOc1ccc(C2=C(N(C)CCO)C(=O)N(c3ccccc3Cl)C2=O)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
The InChIKey is GIUWOJTUBDXSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-3-28-15-10-8-14(9-11-15)18-19(23(2)12-13-25)21(27)24(20(18)26)17-7-5-4-6-16(17)22/h4-11,25H,3,12-13H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione?
1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione has a molecular weight of 400.86 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110548140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).