(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C24H27NO6 — CID 7544565

IUPAC(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C24H27NO6/c1-3-4-14-31-19-11-7-17(8-12-19)22(27)20-21(16-5-9-18(26)10-6-16)25(13-15-30-2)24(29)23(20)28/h5-12,21,26-27H,3-4,13-15H2,1-2H3/t21-/m0/s1
InChIKeyJYCOZDSOIAFOAQ-NRFANRHFSA-N
MW425.48 g/mol
LogP3.64
Rot. Bonds9

About (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 7544565) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID7544565
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C24H27NO6/c1-3-4-14-31-19-11-7-17(8-12-19)22(27)20-21(16-5-9-18(26)10-6-16)25(13-15-30-2)24(29)23(20)28/h5-12,21,26-27H,3-4,13-15H2,1-2H3/t21-/m0/s1
InChIKeyJYCOZDSOIAFOAQ-NRFANRHFSA-N
XLogP3.64
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108617469
(4Z)-1-butyl-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617694
(4E)-5-(4-butoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6294782
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636018
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612086
(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98325483
(4E,5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98382306
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40969497
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 18811536
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811622
(5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7530016
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635523

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 7544565) is (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is JYCOZDSOIAFOAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27NO6/c1-3-4-14-31-19-11-7-17(8-12-19)22(27)20-21(16-5-9-18(26)10-6-16)25(13-15-30-2)24(29)23(20)28/h5-12,21,26-27H,3-4,13-15H2,1-2H3/t21-/m0/s1.
What are the key properties of (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 425.48 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7544565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).