(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C23H16ClNO6 — CID 108659054

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2cccc(Cl)c2)o1
InChIInChI=1S/C23H16ClNO6/c1-12-5-7-17(31-12)20-19(21(26)13-6-8-16-18(9-13)30-11-29-16)22(27)23(28)25(20)15-4-2-3-14(24)10-15/h2-10,20,26H,11H2,1H3/b21-19-
InChIKeyVJMOAYOPZIKINP-VZCXRCSSSA-N
MW437.84 g/mol
LogP4.60
Rot. Bonds3

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108659054) has the molecular formula C23H16ClNO6 and a molecular weight of 437.84 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID108659054
Molecular FormulaC23H16ClNO6
Molecular Weight437.84 g/mol
Exact Mass437.07
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2cccc(Cl)c2)o1
InChIInChI=1S/C23H16ClNO6/c1-12-5-7-17(31-12)20-19(21(26)13-6-8-16-18(9-13)30-11-29-16)22(27)23(28)25(20)15-4-2-3-14(24)10-15/h2-10,20,26H,11H2,1H3/b21-19-
InChIKeyVJMOAYOPZIKINP-VZCXRCSSSA-N
XLogP4.60
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657923
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108657582
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609209
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108659576
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658445
(4Z)-1-(1,3-benzodioxol-5-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609236
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602935
(5S)-5-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6752171
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584055
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108658276
(4Z)-1-(3-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108659035
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655256

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108659054) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2cccc(Cl)c2)o1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is VJMOAYOPZIKINP-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H16ClNO6/c1-12-5-7-17(31-12)20-19(21(26)13-6-8-16-18(9-13)30-11-29-16)22(27)23(28)25(20)15-4-2-3-14(24)10-15/h2-10,20,26H,11H2,1H3/b21-19-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 437.84 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chlorophenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108659054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).