(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C29H21ClN2O4 — CID 108712255

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccn2)C(c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C29H21ClN2O4/c30-21-14-12-19(13-15-21)27(33)25-26(32(29(35)28(25)34)18-22-8-4-5-16-31-22)20-7-6-11-24(17-20)36-23-9-2-1-3-10-23/h1-17,26,33H,18H2/b27-25-
InChIKeyFYKUXYCOAFXTJJ-RFBIWTDZSA-N
MW496.95 g/mol
LogP6.15
Rot. Bonds6

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108712255) has the molecular formula C29H21ClN2O4 and a molecular weight of 496.95 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108712255
Molecular FormulaC29H21ClN2O4
Molecular Weight496.95 g/mol
Exact Mass496.12
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccn2)C(c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C29H21ClN2O4/c30-21-14-12-19(13-15-21)27(33)25-26(32(29(35)28(25)34)18-22-8-4-5-16-31-22)20-7-6-11-24(17-20)36-23-9-2-1-3-10-23/h1-17,26,33H,18H2/b27-25-
InChIKeyFYKUXYCOAFXTJJ-RFBIWTDZSA-N
XLogP6.15
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 56.15
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

(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108712210
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1334772
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108712276
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600260
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617140
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108712232
(4Z)-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600227
(4E)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600256
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600226
(4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600237
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108712405
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578130

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108712255) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccccn2)C(c2cccc(Oc3ccccc3)c2)/C1=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is FYKUXYCOAFXTJJ-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H21ClN2O4/c30-21-14-12-19(13-15-21)27(33)25-26(32(29(35)28(25)34)18-22-8-4-5-16-31-22)20-7-6-11-24(17-20)36-23-9-2-1-3-10-23/h1-17,26,33H,18H2/b27-25-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 496.95 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108712255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).