5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C26H26N2O7 — CID 3714712

IUPAC5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC
InChIInChI=1S/C26H26N2O7/c1-14(2)34-18-9-6-16(7-10-18)24(29)22-23(17-8-11-19(32-4)20(13-17)33-5)28(26(31)25(22)30)21-12-15(3)35-27-21/h6-14,23,29H,1-5H3
InChIKeyWSZKKMYQDRATSY-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.41
Rot. Bonds7

About 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 3714712) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
PubChem CID3714712
Molecular FormulaC26H26N2O7
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Name5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC
InChIInChI=1S/C26H26N2O7/c1-14(2)34-18-9-6-16(7-10-18)24(29)22-23(17-8-11-19(32-4)20(13-17)33-5)28(26(31)25(22)30)21-12-15(3)35-27-21/h6-14,23,29H,1-5H3
InChIKeyWSZKKMYQDRATSY-UHFFFAOYSA-N
XLogP4.41
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.41
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

4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3793771
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98352971
4-[(4-bromophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3795220
4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 661757
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3341028
5-(3-bromophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3752874
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3510764
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 4921669
(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
(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,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98332097
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98387534

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 3714712) is 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is COc1ccc(C2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
The InChIKey is WSZKKMYQDRATSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-14(2)34-18-9-6-16(7-10-18)24(29)22-23(17-8-11-19(32-4)20(13-17)33-5)28(26(31)25(22)30)21-12-15(3)35-27-21/h6-14,23,29H,1-5H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 478.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3714712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).