(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione

C23H16ClNO6 — CID 108654126

IUPAC(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccco1
InChIInChI=1S/C23H16ClNO6/c1-12-4-6-14(24)10-15(12)25-20(17-3-2-8-29-17)19(22(27)23(25)28)21(26)13-5-7-16-18(9-13)31-11-30-16/h2-10,20,26H,11H2,1H3/b21-19-
InChIKeyANXDXALGDGIQIP-VZCXRCSSSA-N
MW437.84 g/mol
LogP4.60
Rot. Bonds3

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108654126) 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-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108654126
Molecular FormulaC23H16ClNO6
Molecular Weight437.84 g/mol
Exact Mass437.07
IUPAC Name(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccco1
InChIInChI=1S/C23H16ClNO6/c1-12-4-6-14(24)10-15(12)25-20(17-3-2-8-29-17)19(22(27)23(25)28)21(26)13-5-7-16-18(9-13)31-11-30-16/h2-10,20,26H,11H2,1H3/b21-19-
InChIKeyANXDXALGDGIQIP-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)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654078
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655256
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108598820
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654426
(4Z)-1-(4-chloro-2-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655242
(4Z)-1-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654686
(4Z)-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108654117
(4Z)-1-(5-chloro-2-methylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591419
(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-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654286
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108653730
(4Z)-1-(3,4-difluorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653469

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108654126) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is Cc1ccc(Cl)cc1N1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCO3)C1c1ccco1.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is ANXDXALGDGIQIP-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H16ClNO6/c1-12-4-6-14(24)10-15(12)25-20(17-3-2-8-29-17)19(22(27)23(25)28)21(26)13-5-7-16-18(9-13)31-11-30-16/h2-10,20,26H,11H2,1H3/b21-19-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5-chloro-2-methylphenyl)-5-(furan-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-(5-chloro-2-methylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108654126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).