5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione

C25H22ClN3O4 — CID 27798954

IUPAC5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H22ClN3O4/c26-19-6-3-17(4-7-19)15-27-9-11-28(12-10-27)23(30)18-5-8-21-22(14-18)25(32)29(24(21)31)16-20-2-1-13-33-20/h1-8,13-14H,9-12,15-16H2
InChIKeyAMSQQVYKPUNDQX-UHFFFAOYSA-N
MW463.92 g/mol
LogP3.69
Rot. Bonds5

About 5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione

5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 27798954) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is 5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
PubChem CID27798954
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H22ClN3O4/c26-19-6-3-17(4-7-19)15-27-9-11-28(12-10-27)23(30)18-5-8-21-22(14-18)25(32)29(24(21)31)16-20-2-1-13-33-20/h1-8,13-14H,9-12,15-16H2
InChIKeyAMSQQVYKPUNDQX-UHFFFAOYSA-N
XLogP3.69
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
CID 31307418
N-[(4-chlorophenyl)methyl]-2-(furan-2-ylmethyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 31987257
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
CID 27259303
2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 37016544
2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 46423524
(4-chlorophenyl)-[2-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]phenyl]methanone
CID 19572522
(3-fluoro-4-hydroxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 154863760
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491106
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19515009
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 103763565

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione (CID 27798954) is 5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione is O=C(c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is AMSQQVYKPUNDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c26-19-6-3-17(4-7-19)15-27-9-11-28(12-10-27)23(30)18-5-8-21-22(14-18)25(32)29(24(21)31)16-20-2-1-13-33-20/h1-8,13-14H,9-12,15-16H2.
What are the key properties of 5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione?
5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 463.92 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 27798954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).