(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H21ClN2O5 — CID 108593950

IUPAC(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(Cl)ccc2O)C1c1ccncc1
InChIInChI=1S/C25H21ClN2O5/c1-13-10-14(2)24(33-3)17(11-13)22(30)20-21(15-6-8-27-9-7-15)28(25(32)23(20)31)18-12-16(26)4-5-19(18)29/h4-12,21,29-30H,1-3H3/b22-20+
InChIKeyMWLSBMKQRQTLAA-LSDHQDQOSA-N
MW464.91 g/mol
LogP4.69
Rot. Bonds4

About (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593950) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108593950
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCOc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(Cl)ccc2O)C1c1ccncc1
InChIInChI=1S/C25H21ClN2O5/c1-13-10-14(2)24(33-3)17(11-13)22(30)20-21(15-6-8-27-9-7-15)28(25(32)23(20)31)18-12-16(26)4-5-19(18)29/h4-12,21,29-30H,1-3H3/b22-20+
InChIKeyMWLSBMKQRQTLAA-LSDHQDQOSA-N
XLogP4.69
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632774
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593929
(4E)-1-(5-chloro-2-methylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593486
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633557
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593968
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594013
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593976
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616615
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629290
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593842
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593406
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582912

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593950) is (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(Cl)ccc2O)C1c1ccncc1.
What is the InChIKey of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is MWLSBMKQRQTLAA-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-13-10-14(2)24(33-3)17(11-13)22(30)20-21(15-6-8-27-9-7-15)28(25(32)23(20)31)18-12-16(26)4-5-19(18)29/h4-12,21,29-30H,1-3H3/b22-20+.
What are the key properties of (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 464.91 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).