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

C25H25NO6 — CID 108617350

IUPAC(4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H25NO6/c27-18-9-6-15(7-10-18)22-21(24(29)25(30)26(22)17-4-2-1-3-5-17)23(28)16-8-11-19-20(14-16)32-13-12-31-19/h6-11,14,17,22,27-28H,1-5,12-13H2/b23-21-
InChIKeyRJWWFRIBNGCFEN-LNVKXUELSA-N
MW435.48 g/mol
LogP3.92
Rot. Bonds3

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

(4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108617350) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108617350
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name(4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCCC2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H25NO6/c27-18-9-6-15(7-10-18)22-21(24(29)25(30)26(22)17-4-2-1-3-5-17)23(28)16-8-11-19-20(14-16)32-13-12-31-19/h6-11,14,17,22,27-28H,1-5,12-13H2/b23-21-
InChIKeyRJWWFRIBNGCFEN-LNVKXUELSA-N
XLogP3.92
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.92
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)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108618070
(4Z)-5-(4-chlorophenyl)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 108641711
(4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634556
(4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614009
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617375
(4E)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614496
(4Z)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634616
(4Z)-5-(4-chlorophenyl)-1-cyclopentyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 108641771
(4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648148
(4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612506
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617371
(4Z)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648118

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108617350) is (4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(C2CCCCC2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RJWWFRIBNGCFEN-LNVKXUELSA-N. The full InChI is InChI=1S/C25H25NO6/c27-18-9-6-15(7-10-18)22-21(24(29)25(30)26(22)17-4-2-1-3-5-17)23(28)16-8-11-19-20(14-16)32-13-12-31-19/h6-11,14,17,22,27-28H,1-5,12-13H2/b23-21-.
What are the key properties of (4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 435.48 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108617350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).