(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C26H31NO7 — CID 40607333

IUPAC(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc([C@H]2C(=C(O)c3cccc(OC)c3)C(=O)C(=O)N2CCOC)cc1OC
InChIInChI=1S/C26H31NO7/c1-5-6-13-34-20-11-10-17(16-21(20)33-4)23-22(25(29)26(30)27(23)12-14-31-2)24(28)18-8-7-9-19(15-18)32-3/h7-11,15-16,23,28H,5-6,12-14H2,1-4H3/t23-/m0/s1
InChIKeyATYQOVOXOKZZMU-QHCPKHFHSA-N
MW469.53 g/mol
LogP3.95
Rot. Bonds11

About (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 40607333) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID40607333
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc([C@H]2C(=C(O)c3cccc(OC)c3)C(=O)C(=O)N2CCOC)cc1OC
InChIInChI=1S/C26H31NO7/c1-5-6-13-34-20-11-10-17(16-21(20)33-4)23-22(25(29)26(30)27(23)12-14-31-2)24(28)18-8-7-9-19(15-18)32-3/h7-11,15-16,23,28H,5-6,12-14H2,1-4H3/t23-/m0/s1
InChIKeyATYQOVOXOKZZMU-QHCPKHFHSA-N
XLogP3.95
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170315
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169667
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169431
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633457
(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171171
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169964
5-(4-butoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3387704
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41043152
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5187723
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4629872
(4E)-5-(4-butoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169890
5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5117166

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 40607333) is (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCCCOc1ccc([C@H]2C(=C(O)c3cccc(OC)c3)C(=O)C(=O)N2CCOC)cc1OC.
What is the InChIKey of (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is ATYQOVOXOKZZMU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31NO7/c1-5-6-13-34-20-11-10-17(16-21(20)33-4)23-22(25(29)26(30)27(23)12-14-31-2)24(28)18-8-7-9-19(15-18)32-3/h7-11,15-16,23,28H,5-6,12-14H2,1-4H3/t23-/m0/s1.
What are the key properties of (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 469.53 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40607333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).