(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C27H33NO7 — CID 98376437

IUPAC(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O
InChIInChI=1S/C27H33NO7/c1-5-34-22-15-19(9-12-21(22)29)24-23(26(31)27(32)28(24)13-6-14-33-4)25(30)18-7-10-20(11-8-18)35-16-17(2)3/h7-12,15,17,24,29-30H,5-6,13-14,16H2,1-4H3/b25-23+/t24-/m1/s1
InChIKeyBUSLIQYMLWBBDT-SBXHHDGASA-N
MW483.56 g/mol
LogP4.28
Rot. Bonds11

About (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 98376437) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID98376437
Molecular FormulaC27H33NO7
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O
InChIInChI=1S/C27H33NO7/c1-5-34-22-15-19(9-12-21(22)29)24-23(26(31)27(32)28(24)13-6-14-33-4)25(30)18-7-10-20(11-8-18)35-16-17(2)3/h7-12,15,17,24,29-30H,5-6,13-14,16H2,1-4H3/b25-23+/t24-/m1/s1
InChIKeyBUSLIQYMLWBBDT-SBXHHDGASA-N
XLogP4.28
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811689
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 40984653
(4E,5R)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98380352
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 5171043
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98345297
5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3464612
(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6119109
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 27543391
4-[(E)-[(2R)-2-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98376403
(4E,5R)-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98346724
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633447
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108696958

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 98376437) is (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCCOC)ccc1O.
What is the InChIKey of (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is BUSLIQYMLWBBDT-SBXHHDGASA-N. The full InChI is InChI=1S/C27H33NO7/c1-5-34-22-15-19(9-12-21(22)29)24-23(26(31)27(32)28(24)13-6-14-33-4)25(30)18-7-10-20(11-8-18)35-16-17(2)3/h7-12,15,17,24,29-30H,5-6,13-14,16H2,1-4H3/b25-23+/t24-/m1/s1.
What are the key properties of (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 483.56 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98376437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).