1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione

C23H23ClN2O4 — CID 110557607

IUPAC1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C23H23ClN2O4/c1-30-19-10-4-16(5-11-19)20-21(25-12-2-3-15(13-25)14-27)23(29)26(22(20)28)18-8-6-17(24)7-9-18/h4-11,15,27H,2-3,12-14H2,1H3
InChIKeyBZESINNIMMTLNG-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.34
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione

1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110557607) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110557607
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C23H23ClN2O4/c1-30-19-10-4-16(5-11-19)20-21(25-12-2-3-15(13-25)14-27)23(29)26(22(20)28)18-8-6-17(24)7-9-18/h4-11,15,27H,2-3,12-14H2,1H3
InChIKeyBZESINNIMMTLNG-UHFFFAOYSA-N
XLogP3.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.34
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-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110557578
3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110570411
1-(3,4-dimethoxyphenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557828
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110549925
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571626
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110548188
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110556296
3-(4-chlorophenyl)-1-(3,5-dimethoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569009
3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110558676
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110547407
1-[(4-fluorophenyl)methyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556647
3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110556149

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110557607) is 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is BZESINNIMMTLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-30-19-10-4-16(5-11-19)20-21(25-12-2-3-15(13-25)14-27)23(29)26(22(20)28)18-8-6-17(24)7-9-18/h4-11,15,27H,2-3,12-14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione?
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 426.90 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110557607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).