(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione

C28H26N2O5 — CID 108668801

IUPAC(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C28H26N2O5/c1-35-23-6-4-5-19(17-23)26(32)24-25(18-7-13-22(31)14-8-18)30(28(34)27(24)33)21-11-9-20(10-12-21)29-15-2-3-16-29/h4-14,17,25,31-32H,2-3,15-16H2,1H3/b26-24+
InChIKeyYKMQMVUOFGPSRE-SHHOIMCASA-N
MW470.53 g/mol
LogP4.63
Rot. Bonds5

About (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108668801) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108668801
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C28H26N2O5/c1-35-23-6-4-5-19(17-23)26(32)24-25(18-7-13-22(31)14-8-18)30(28(34)27(24)33)21-11-9-20(10-12-21)29-15-2-3-16-29/h4-14,17,25,31-32H,2-3,15-16H2,1H3/b26-24+
InChIKeyYKMQMVUOFGPSRE-SHHOIMCASA-N
XLogP4.63
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108679054
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108668768
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108581809
(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669149
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582213
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616380
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647460
(5S)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420614
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108679020
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108581791
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108679065
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108649208

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108668801) is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2ccc(O)cc2)c1.
What is the InChIKey of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is YKMQMVUOFGPSRE-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26N2O5/c1-35-23-6-4-5-19(17-23)26(32)24-25(18-7-13-22(31)14-8-18)30(28(34)27(24)33)21-11-9-20(10-12-21)29-15-2-3-16-29/h4-14,17,25,31-32H,2-3,15-16H2,1H3/b26-24+.
What are the key properties of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 470.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108668801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).