(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

C24H27NO5 — CID 108619760

IUPAC(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2cccc(C)c2)cc1
InChIInChI=1S/C24H27NO5/c1-4-30-19-11-9-17(10-12-19)22(26)20-21(18-8-5-7-16(2)15-18)25(13-6-14-29-3)24(28)23(20)27/h5,7-12,15,21,26H,4,6,13-14H2,1-3H3/b22-20-
InChIKeyCTZXPTQNAAVFKV-XDOYNYLZSA-N
MW409.48 g/mol
LogP3.85
Rot. Bonds8

About (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108619760) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108619760
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2cccc(C)c2)cc1
InChIInChI=1S/C24H27NO5/c1-4-30-19-11-9-17(10-12-19)22(26)20-21(18-8-5-7-16(2)15-18)25(13-6-14-29-3)24(28)23(20)27/h5,7-12,15,21,26H,4,6,13-14H2,1-3H3/b22-20-
InChIKeyCTZXPTQNAAVFKV-XDOYNYLZSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7103405
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636434
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6120868
4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3697530
(4Z)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 45031356
(4E)-5-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169963
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98345297
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635523
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620109
5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4697961
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611934
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635502

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108619760) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2cccc(C)c2)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is CTZXPTQNAAVFKV-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-30-19-11-9-17(10-12-19)22(26)20-21(18-8-5-7-16(2)15-18)25(13-6-14-29-3)24(28)23(20)27/h5,7-12,15,21,26H,4,6,13-14H2,1-3H3/b22-20-.
What are the key properties of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 409.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108619760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).