(5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C23H16ClNO4 — CID 1122815

IUPAC(5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)[C@H](c2ccc(O)cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C23H16ClNO4/c24-16-7-4-8-17(13-16)25-20(14-9-11-18(26)12-10-14)19(22(28)23(25)29)21(27)15-5-2-1-3-6-15/h1-13,20,26-27H/t20-/m1/s1
InChIKeyQGAIQKUKGFBGEY-HXUWFJFHSA-N
MW405.84 g/mol
LogP4.67
Rot. Bonds3

About (5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

(5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 1122815) has the molecular formula C23H16ClNO4 and a molecular weight of 405.84 g/mol. Its IUPAC name is (5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID1122815
Molecular FormulaC23H16ClNO4
Molecular Weight405.84 g/mol
Exact Mass405.08
IUPAC Name(5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)[C@H](c2ccc(O)cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C23H16ClNO4/c24-16-7-4-8-17(13-16)25-20(14-9-11-18(26)12-10-14)19(22(28)23(25)29)21(27)15-5-2-1-3-6-15/h1-13,20,26-27H/t20-/m1/s1
InChIKeyQGAIQKUKGFBGEY-HXUWFJFHSA-N
XLogP4.67
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4Z)-1-(3-chlorophenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6614286
(4E)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633371
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616802
(4E)-1-(3-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582674
(4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108582646
(5S)-1-(3-bromophenyl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41033553
1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3626285
(4Z,5R)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98335436
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582662
(4E,5S)-1-(3-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5443463
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108677060
(4E)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629883

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 1122815) is (5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Cl)c2)[C@H](c2ccc(O)cc2)C1=C(O)c1ccccc1.
What is the InChIKey of (5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is QGAIQKUKGFBGEY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H16ClNO4/c24-16-7-4-8-17(13-16)25-20(14-9-11-18(26)12-10-14)19(22(28)23(25)29)21(27)15-5-2-1-3-6-15/h1-13,20,26-27H/t20-/m1/s1.
What are the key properties of (5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 405.84 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1122815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).