(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

C27H24Cl2N2O4 — CID 108696260

IUPAC(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCN(Cc3ccccc3)CC2)C(c2ccco2)/C1=C(/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H24Cl2N2O4/c28-20-9-8-18(15-21(20)29)25(32)23-24(22-7-4-14-35-22)31(27(34)26(23)33)19-10-12-30(13-11-19)16-17-5-2-1-3-6-17/h1-9,14-15,19,24,32H,10-13,16H2/b25-23-
InChIKeyKSNCAWQDKXSROV-BZZOAKBMSA-N
MW511.41 g/mol
LogP5.67
Rot. Bonds5

About (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108696260) has the molecular formula C27H24Cl2N2O4 and a molecular weight of 511.41 g/mol. Its IUPAC name is (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108696260
Molecular FormulaC27H24Cl2N2O4
Molecular Weight511.41 g/mol
Exact Mass510.11
IUPAC Name(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCN(Cc3ccccc3)CC2)C(c2ccco2)/C1=C(/O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H24Cl2N2O4/c28-20-9-8-18(15-21(20)29)25(32)23-24(22-7-4-14-35-22)31(27(34)26(23)33)19-10-12-30(13-11-19)16-17-5-2-1-3-6-17/h1-9,14-15,19,24,32H,10-13,16H2/b25-23-
InChIKeyKSNCAWQDKXSROV-BZZOAKBMSA-N
XLogP5.67
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108696240
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657019
(4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108696233
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108656178
(4Z)-1-cyclopentyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657025
(4Z)-1-cyclopentyl-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108657030
(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654808
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 73344521
(4E)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645551
methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607338
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108657011
(4Z)-1-cyclohexyl-5-(furan-2-yl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108656346

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108696260) is (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(C2CCN(Cc3ccccc3)CC2)C(c2ccco2)/C1=C(/O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is KSNCAWQDKXSROV-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24Cl2N2O4/c28-20-9-8-18(15-21(20)29)25(32)23-24(22-7-4-14-35-22)31(27(34)26(23)33)19-10-12-30(13-11-19)16-17-5-2-1-3-6-17/h1-9,14-15,19,24,32H,10-13,16H2/b25-23-.
What are the key properties of (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 511.41 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(1-benzylpiperidin-4-yl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).