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

C21H21ClN2O4 — CID 110569380

IUPAC3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCCC(CO)C2)C(=O)N1Cc1ccco1
InChIInChI=1S/C21H21ClN2O4/c22-16-7-5-15(6-8-16)18-19(23-9-1-3-14(11-23)13-25)21(27)24(20(18)26)12-17-4-2-10-28-17/h2,4-8,10,14,25H,1,3,9,11-13H2
InChIKeyZXZGIXACGOKXJX-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.92
Rot. Bonds5

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

3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (PubChem CID 110569380) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
PubChem CID110569380
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
SMILESO=C1C(c2ccc(Cl)cc2)=C(N2CCCC(CO)C2)C(=O)N1Cc1ccco1
InChIInChI=1S/C21H21ClN2O4/c22-16-7-5-15(6-8-16)18-19(23-9-1-3-14(11-23)13-25)21(27)24(20(18)26)12-17-4-2-10-28-17/h2,4-8,10,14,25H,1,3,9,11-13H2
InChIKeyZXZGIXACGOKXJX-UHFFFAOYSA-N
XLogP2.92
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.92
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-(furan-2-ylmethyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559126
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110559018
3-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110569171
1-[(2-fluorophenyl)methyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572883
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572452
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559438
3-(2,6-dimethylmorpholin-4-yl)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572130
3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110570411
1-benzyl-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569484
1-(furan-2-ylmethyl)-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559098
3-(4-benzylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-phenylpyrrole-2,5-dione
CID 110559101
3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110599119

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (CID 110569380) is 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is O=C1C(c2ccc(Cl)cc2)=C(N2CCCC(CO)C2)C(=O)N1Cc1ccco1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
The InChIKey is ZXZGIXACGOKXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c22-16-7-5-15(6-8-16)18-19(23-9-1-3-14(11-23)13-25)21(27)24(20(18)26)12-17-4-2-10-28-17/h2,4-8,10,14,25H,1,3,9,11-13H2.
What are the key properties of 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione has a molecular weight of 400.86 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110569380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).