(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C23H17Cl2NO5 — CID 108659049

IUPAC(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(C)o2)c1
InChIInChI=1S/C23H17Cl2NO5/c1-12-6-9-18(31-12)20-19(21(27)16-11-15(30-2)7-8-17(16)25)22(28)23(29)26(20)14-5-3-4-13(24)10-14/h3-11,20,27H,1-2H3/b21-19-
InChIKeySOBGRPXARXNTLG-VZCXRCSSSA-N
MW458.30 g/mol
LogP5.53
Rot. Bonds4

About (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108659049) has the molecular formula C23H17Cl2NO5 and a molecular weight of 458.30 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108659049
Molecular FormulaC23H17Cl2NO5
Molecular Weight458.30 g/mol
Exact Mass457.05
IUPAC Name(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(C)o2)c1
InChIInChI=1S/C23H17Cl2NO5/c1-12-6-9-18(31-12)20-19(21(27)16-11-15(30-2)7-8-17(16)25)22(28)23(29)26(20)14-5-3-4-13(24)10-14/h3-11,20,27H,1-2H3/b21-19-
InChIKeySOBGRPXARXNTLG-VZCXRCSSSA-N
XLogP5.53
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 55.53
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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658179
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659016
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657570
(4Z)-1-(3-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659035
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609476
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108608954
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657746
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108685779
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108577280
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654729
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657951
(4Z)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658504

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108659049) is (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is COc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3cccc(Cl)c3)C2c2ccc(C)o2)c1.
What is the InChIKey of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is SOBGRPXARXNTLG-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H17Cl2NO5/c1-12-6-9-18(31-12)20-19(21(27)16-11-15(30-2)7-8-17(16)25)22(28)23(29)26(20)14-5-3-4-13(24)10-14/h3-11,20,27H,1-2H3/b21-19-.
What are the key properties of (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 458.30 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108659049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).