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

C23H24ClNO5 — CID 27305777

IUPAC(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H24ClNO5/c1-2-13-30-18-9-7-15(8-10-18)21(27)19-20(16-5-3-6-17(24)14-16)25(11-4-12-26)23(29)22(19)28/h3,5-10,14,20,26-27H,2,4,11-13H2,1H3/t20-/m1/s1
InChIKeyMNZNFLWYRDQIQQ-HXUWFJFHSA-N
MW429.90 g/mol
LogP3.93
Rot. Bonds8

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

(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione (PubChem CID 27305777) has the molecular formula C23H24ClNO5 and a molecular weight of 429.90 g/mol. Its IUPAC name is (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
PubChem CID27305777
Molecular FormulaC23H24ClNO5
Molecular Weight429.90 g/mol
Exact Mass429.13
IUPAC Name(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H24ClNO5/c1-2-13-30-18-9-7-15(8-10-18)21(27)19-20(16-5-3-6-17(24)14-16)25(11-4-12-26)23(29)22(19)28/h3,5-10,14,20,26-27H,2,4,11-13H2,1H3/t20-/m1/s1
InChIKeyMNZNFLWYRDQIQQ-HXUWFJFHSA-N
XLogP3.93
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.93
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

4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 73260059
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595562
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613790
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633577
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170439
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 27305751
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620109
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641662
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169750
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6119546
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28766152
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639053

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione (CID 27305777) is (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)[C@@H]2c2cccc(Cl)c2)cc1.
What is the InChIKey of (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
The InChIKey is MNZNFLWYRDQIQQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24ClNO5/c1-2-13-30-18-9-7-15(8-10-18)21(27)19-20(16-5-3-6-17(24)14-16)25(11-4-12-26)23(29)22(19)28/h3,5-10,14,20,26-27H,2,4,11-13H2,1H3/t20-/m1/s1.
What are the key properties of (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione?
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione has a molecular weight of 429.90 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27305777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).