(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione

C32H35NO6 — CID 108707746

IUPAC(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
SMILESCC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC(C)(C)C)C2c2ccc(O)cc2)c1
InChIInChI=1S/C32H35NO6/c1-20(2)19-38-25-11-8-10-22(17-25)29(35)27-28(21-13-15-24(34)16-14-21)33(31(37)30(27)36)18-23-9-6-7-12-26(23)39-32(3,4)5/h6-17,20,28,34-35H,18-19H2,1-5H3/b29-27+
InChIKeyMKPHBUKZWPNDRQ-ORIPQNMZSA-N
MW529.63 g/mol
LogP6.23
Rot. Bonds8

About (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108707746) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
PubChem CID108707746
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
SMILESCC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC(C)(C)C)C2c2ccc(O)cc2)c1
InChIInChI=1S/C32H35NO6/c1-20(2)19-38-25-11-8-10-22(17-25)29(35)27-28(21-13-15-24(34)16-14-21)33(31(37)30(27)36)18-23-9-6-7-12-26(23)39-32(3,4)5/h6-17,20,28,34-35H,18-19H2,1-5H3/b29-27+
InChIKeyMKPHBUKZWPNDRQ-ORIPQNMZSA-N
XLogP6.23
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 56.23
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-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709133
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
CID 108712863
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
CID 108707743
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
CID 108707771
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108617990
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108717337
4-[[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689086
(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
CID 108712859
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione
CID 108707761
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108695071
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600375
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108717300

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione (CID 108707746) is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccc3OC(C)(C)C)C2c2ccc(O)cc2)c1.
What is the InChIKey of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?
The InChIKey is MKPHBUKZWPNDRQ-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H35NO6/c1-20(2)19-38-25-11-8-10-22(17-25)29(35)27-28(21-13-15-24(34)16-14-21)33(31(37)30(27)36)18-23-9-6-7-12-26(23)39-32(3,4)5/h6-17,20,28,34-35H,18-19H2,1-5H3/b29-27+.
What are the key properties of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 529.63 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108707746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).