3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione

C22H21ClN2O3 — CID 110583148

IUPAC3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Cl)C(=O)N(c3ccc(N4CCCCC4)cc3)C2=O)cc1
InChIInChI=1S/C22H21ClN2O3/c1-28-18-11-5-15(6-12-18)19-20(23)22(27)25(21(19)26)17-9-7-16(8-10-17)24-13-3-2-4-14-24/h5-12H,2-4,13-14H2,1H3
InChIKeyBKNYUPUZVNEREM-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.21
Rot. Bonds4

About 3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione

3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione (PubChem CID 110583148) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
PubChem CID110583148
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Cl)C(=O)N(c3ccc(N4CCCCC4)cc3)C2=O)cc1
InChIInChI=1S/C22H21ClN2O3/c1-28-18-11-5-15(6-12-18)19-20(23)22(27)25(21(19)26)17-9-7-16(8-10-17)24-13-3-2-4-14-24/h5-12H,2-4,13-14H2,1H3
InChIKeyBKNYUPUZVNEREM-UHFFFAOYSA-N
XLogP4.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(4-methylphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 110584172
3-chloro-4-(4-chlorophenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 110584051
3-chloro-4-(4-ethoxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110581039
3-chloro-1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584236
1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110557226
3-(4-methoxyphenyl)-1-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110557556
1-(4-methoxyphenyl)piperidine
CID 10130315
3-chloro-1-(2-chlorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110583260
3-chloro-1-cyclododecyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110583180
1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110555730
ethane;ethene;1-(4-methoxyphenyl)piperidine
CID 144518047
3-(4-methoxyphenyl)-1-methyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110556345

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione (CID 110583148) is 3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(Cl)C(=O)N(c3ccc(N4CCCCC4)cc3)C2=O)cc1.
What is the InChIKey of 3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione?
The InChIKey is BKNYUPUZVNEREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-28-18-11-5-15(6-12-18)19-20(23)22(27)25(21(19)26)17-9-7-16(8-10-17)24-13-3-2-4-14-24/h5-12H,2-4,13-14H2,1H3.
What are the key properties of 3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione?
3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione has a molecular weight of 396.87 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110583148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).