(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C26H32N2O5 — CID 108615604

IUPAC(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C26H32N2O5/c1-5-15-33-21-9-6-8-19(17-21)24(29)22-23(18-10-12-20(13-11-18)27(2)3)28(14-7-16-32-4)26(31)25(22)30/h6,8-13,17,23,29H,5,7,14-16H2,1-4H3/b24-22-
InChIKeyISRRVEVFQNQLOA-GYHWCHFESA-N
MW452.55 g/mol
LogP4.00
Rot. Bonds10

About (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 108615604) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID108615604
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C26H32N2O5/c1-5-15-33-21-9-6-8-19(17-21)24(29)22-23(18-10-12-20(13-11-18)27(2)3)28(14-7-16-32-4)26(31)25(22)30/h6,8-13,17,23,29H,5,7,14-16H2,1-4H3/b24-22-
InChIKeyISRRVEVFQNQLOA-GYHWCHFESA-N
XLogP4.00
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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

(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169542
(4E)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6170835
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633291
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
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6170304
5-(4-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633287
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169890
(4E)-5-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169963
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6121180
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595562
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170091

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 108615604) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)C2c2ccc(N(C)C)cc2)c1.
What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is ISRRVEVFQNQLOA-GYHWCHFESA-N. The full InChI is InChI=1S/C26H32N2O5/c1-5-15-33-21-9-6-8-19(17-21)24(29)22-23(18-10-12-20(13-11-18)27(2)3)28(14-7-16-32-4)26(31)25(22)30/h6,8-13,17,23,29H,5,7,14-16H2,1-4H3/b24-22-.
What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 452.55 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108615604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).