(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione

C25H18ClNO6 — CID 108596785

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H18ClNO6/c26-17-12-14(6-8-18(17)28)22-21(24(30)25(31)27(22)16-4-2-1-3-5-16)23(29)15-7-9-19-20(13-15)33-11-10-32-19/h1-9,12-13,22,28-29H,10-11H2/b23-21-
InChIKeyKTJBXHAGJUCTLY-LNVKXUELSA-N
MW463.87 g/mol
LogP4.44
Rot. Bonds3

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione (PubChem CID 108596785) has the molecular formula C25H18ClNO6 and a molecular weight of 463.87 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione
PubChem CID108596785
Molecular FormulaC25H18ClNO6
Molecular Weight463.87 g/mol
Exact Mass463.08
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccc2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H18ClNO6/c26-17-12-14(6-8-18(17)28)22-21(24(30)25(31)27(22)16-4-2-1-3-5-16)23(29)15-7-9-19-20(13-15)33-11-10-32-19/h1-9,12-13,22,28-29H,10-11H2/b23-21-
InChIKeyKTJBXHAGJUCTLY-LNVKXUELSA-N
XLogP4.44
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 54.44
H-Bond Donors ≤ 52
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)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596783
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612215
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596803
(4Z)-1-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108688734
4-[(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678416
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596832
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108677061
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108677060
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108618940
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712532
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108688473
1-benzyl-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 4678372

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione (CID 108596785) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccc2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione?
The InChIKey is KTJBXHAGJUCTLY-LNVKXUELSA-N. The full InChI is InChI=1S/C25H18ClNO6/c26-17-12-14(6-8-18(17)28)22-21(24(30)25(31)27(22)16-4-2-1-3-5-16)23(29)15-7-9-19-20(13-15)33-11-10-32-19/h1-9,12-13,22,28-29H,10-11H2/b23-21-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione has a molecular weight of 463.87 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108596785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).