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

C23H17ClN2O4 — CID 1130663

IUPAC(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O4/c24-17-7-3-16(4-8-17)21(28)19-20(15-5-9-18(27)10-6-15)26(23(30)22(19)29)13-14-2-1-11-25-12-14/h1-12,20,27-28H,13H2/t20-/m0/s1
InChIKeyHBQPFNLKRDMCGG-FQEVSTJZSA-N
MW420.85 g/mol
LogP4.06
Rot. Bonds4

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

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 1130663) has the molecular formula C23H17ClN2O4 and a molecular weight of 420.85 g/mol. Its IUPAC name is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID1130663
Molecular FormulaC23H17ClN2O4
Molecular Weight420.85 g/mol
Exact Mass420.09
IUPAC Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O4/c24-17-7-3-16(4-8-17)21(28)19-20(15-5-9-18(27)10-6-15)26(23(30)22(19)29)13-14-2-1-11-25-12-14/h1-12,20,27-28H,13H2/t20-/m0/s1
InChIKeyHBQPFNLKRDMCGG-FQEVSTJZSA-N
XLogP4.06
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.06
H-Bond Donors ≤ 52
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)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5345532
(4E,5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5433252
(5R)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1015216
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108617220
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98321352
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3141383
(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98189411
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3379652
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1130655
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5445900
(4Z)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6050720
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6199482

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 1130663) is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is HBQPFNLKRDMCGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17ClN2O4/c24-17-7-3-16(4-8-17)21(28)19-20(15-5-9-18(27)10-6-15)26(23(30)22(19)29)13-14-2-1-11-25-12-14/h1-12,20,27-28H,13H2/t20-/m0/s1.
What are the key properties of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 420.85 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1130663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).