(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C28H35NO7 — CID 108580711

IUPAC(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2CCOC)ccc1OC
InChIInChI=1S/C28H35NO7/c1-8-36-23-14-18(9-10-21(23)34-6)25-24(27(31)28(32)29(25)11-12-33-5)26(30)20-15-19(16(2)3)22(35-7)13-17(20)4/h9-10,13-16,25,30H,8,11-12H2,1-7H3/b26-24+
InChIKeyKMUDCHMZQZEMER-SHHOIMCASA-N
MW497.59 g/mol
LogP4.60
Rot. Bonds10

About (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108580711) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108580711
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Name(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2CCOC)ccc1OC
InChIInChI=1S/C28H35NO7/c1-8-36-23-14-18(9-10-21(23)34-6)25-24(27(31)28(32)29(25)11-12-33-5)26(30)20-15-19(16(2)3)22(35-7)13-17(20)4/h9-10,13-16,25,30H,8,11-12H2,1-7H3/b26-24+
InChIKeyKMUDCHMZQZEMER-SHHOIMCASA-N
XLogP4.60
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108585254
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108636320
(4E)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580109
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620593
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108585302
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580691
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580746
5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 75098404
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580712
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580744
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650439
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108595903

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108580711) is (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(C(C)C)c(OC)cc3C)C(=O)C(=O)N2CCOC)ccc1OC.
What is the InChIKey of (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is KMUDCHMZQZEMER-SHHOIMCASA-N. The full InChI is InChI=1S/C28H35NO7/c1-8-36-23-14-18(9-10-21(23)34-6)25-24(27(31)28(32)29(25)11-12-33-5)26(30)20-15-19(16(2)3)22(35-7)13-17(20)4/h9-10,13-16,25,30H,8,11-12H2,1-7H3/b26-24+.
What are the key properties of (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 497.59 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108580711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).