(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

C26H26N2O7 — CID 98348882

IUPAC(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1
InChIInChI=1S/C26H26N2O7/c1-5-11-34-18-8-6-7-16(13-18)23-22(24(29)17-9-10-19(32-3)20(14-17)33-4)25(30)26(31)28(23)21-12-15(2)35-27-21/h6-10,12-14,23,29H,5,11H2,1-4H3/b24-22+/t23-/m1/s1
InChIKeyNKVWPJQIXXWKHP-ZHHPLPSFSA-N
MW478.50 g/mol
LogP4.42
Rot. Bonds8

About (4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98348882) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is (4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98348882
Molecular FormulaC26H26N2O7
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Name(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1
InChIInChI=1S/C26H26N2O7/c1-5-11-34-18-8-6-7-16(13-18)23-22(24(29)17-9-10-19(32-3)20(14-17)33-4)25(30)26(31)28(23)21-12-15(2)35-27-21/h6-10,12-14,23,29H,5,11H2,1-4H3/b24-22+/t23-/m1/s1
InChIKeyNKVWPJQIXXWKHP-ZHHPLPSFSA-N
XLogP4.42
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98378661
(4E,5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98348873
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40835755
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40835756
4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3831958
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3793842
(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40983781
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 6230368
(4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98376572
4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 4683457
(5S)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 41101102
(4E,5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98366936

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 98348882) is (4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)c1.
What is the InChIKey of (4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NKVWPJQIXXWKHP-ZHHPLPSFSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-5-11-34-18-8-6-7-16(13-18)23-22(24(29)17-9-10-19(32-3)20(14-17)33-4)25(30)26(31)28(23)21-12-15(2)35-27-21/h6-10,12-14,23,29H,5,11H2,1-4H3/b24-22+/t23-/m1/s1.
What are the key properties of (4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 478.50 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98348882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).