(4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C32H35NO6 — CID 108718565

IUPAC(4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(OC(C)C)cc2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H35NO6/c1-19(2)39-23-17-15-22(16-18-23)33-28(20-11-13-21(14-12-20)32(3,4)5)27(30(35)31(33)36)29(34)26-24(37-6)9-8-10-25(26)38-7/h8-19,28,34H,1-7H3/b29-27+
InChIKeyFJABVAJJLDBDRX-ORIPQNMZSA-N
MW529.63 g/mol
LogP6.41
Rot. Bonds7

About (4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108718565) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108718565
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name(4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(OC(C)C)cc2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H35NO6/c1-19(2)39-23-17-15-22(16-18-23)33-28(20-11-13-21(14-12-20)32(3,4)5)27(30(35)31(33)36)29(34)26-24(37-6)9-8-10-25(26)38-7/h8-19,28,34H,1-7H3/b29-27+
InChIKeyFJABVAJJLDBDRX-ORIPQNMZSA-N
XLogP6.41
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 56.41
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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720421
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720473
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671020
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665896
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720457
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108718511
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108670933
(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720440
(4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720494
(4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720435
(4E)-1-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108705712
(4Z)-5-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718296

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108718565) is (4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2ccc(OC(C)C)cc2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is FJABVAJJLDBDRX-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H35NO6/c1-19(2)39-23-17-15-22(16-18-23)33-28(20-11-13-21(14-12-20)32(3,4)5)27(30(35)31(33)36)29(34)26-24(37-6)9-8-10-25(26)38-7/h8-19,28,34H,1-7H3/b29-27+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 529.63 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108718565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).