(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C21H21Cl2NO5 — CID 108657823

IUPAC(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2CCOC(C)C)o1
InChIInChI=1S/C21H21Cl2NO5/c1-11(2)28-9-8-24-18(16-7-4-12(3)29-16)17(20(26)21(24)27)19(25)13-5-6-14(22)15(23)10-13/h4-7,10-11,18,25H,8-9H2,1-3H3/b19-17-
InChIKeyHMNBSUHCPMMRTO-ZPHPHTNESA-N
MW438.31 g/mol
LogP4.74
Rot. Bonds6

About (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108657823) has the molecular formula C21H21Cl2NO5 and a molecular weight of 438.31 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108657823
Molecular FormulaC21H21Cl2NO5
Molecular Weight438.31 g/mol
Exact Mass437.08
IUPAC Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2CCOC(C)C)o1
InChIInChI=1S/C21H21Cl2NO5/c1-11(2)28-9-8-24-18(16-7-4-12(3)29-16)17(20(26)21(24)27)19(25)13-5-6-14(22)15(23)10-13/h4-7,10-11,18,25H,8-9H2,1-3H3/b19-17-
InChIKeyHMNBSUHCPMMRTO-ZPHPHTNESA-N
XLogP4.74
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.74
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)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657739
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108657825
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108660856
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609592
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108657799
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609157
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628706
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657701
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660676
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 3508446
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657746
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624541

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108657823) is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2CCOC(C)C)o1.
What is the InChIKey of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is HMNBSUHCPMMRTO-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H21Cl2NO5/c1-11(2)28-9-8-24-18(16-7-4-12(3)29-16)17(20(26)21(24)27)19(25)13-5-6-14(22)15(23)10-13/h4-7,10-11,18,25H,8-9H2,1-3H3/b19-17-.
What are the key properties of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 438.31 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108657823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).