(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione

C24H27NO5 — CID 108664490

IUPAC(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2/C(=C(/O)c3cccc(OC)c3)C(=O)C(=O)N2CCC)c1
InChIInChI=1S/C24H27NO5/c1-4-12-25-21(16-8-6-11-19(14-16)30-13-5-2)20(23(27)24(25)28)22(26)17-9-7-10-18(15-17)29-3/h6-11,14-15,21,26H,4-5,12-13H2,1-3H3/b22-20-
InChIKeyOYRXHRBIFQHBKM-XDOYNYLZSA-N
MW409.48 g/mol
LogP4.32
Rot. Bonds8

About (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108664490) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108664490
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCOc1cccc(C2/C(=C(/O)c3cccc(OC)c3)C(=O)C(=O)N2CCC)c1
InChIInChI=1S/C24H27NO5/c1-4-12-25-21(16-8-6-11-19(14-16)30-13-5-2)20(23(27)24(25)28)22(26)17-9-7-10-18(15-17)29-3/h6-11,14-15,21,26H,4-5,12-13H2,1-3H3/b22-20-
InChIKeyOYRXHRBIFQHBKM-XDOYNYLZSA-N
XLogP4.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664456
(4Z)-1-butyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664411
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4632945
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613551
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108648528
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621644
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664507
4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 5153624
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613790
5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631617
(4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169422
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664391

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108664490) is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCOc1cccc(C2/C(=C(/O)c3cccc(OC)c3)C(=O)C(=O)N2CCC)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is OYRXHRBIFQHBKM-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-12-25-21(16-8-6-11-19(14-16)30-13-5-2)20(23(27)24(25)28)22(26)17-9-7-10-18(15-17)29-3/h6-11,14-15,21,26H,4-5,12-13H2,1-3H3/b22-20-.
What are the key properties of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 409.48 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108664490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).