(5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C22H23NO6 — CID 1080362

IUPAC(5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCO)ccc1O
InChIInChI=1S/C22H23NO6/c1-3-29-17-12-15(8-9-16(17)25)19-18(21(27)22(28)23(19)10-11-24)20(26)14-6-4-13(2)5-7-14/h4-9,12,19,24-26H,3,10-11H2,1-2H3/t19-/m0/s1
InChIKeyVONPOPWLAAGLNT-IBGZPJMESA-N
MW397.43 g/mol
LogP2.51
Rot. Bonds6

About (5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 1080362) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID1080362
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCO)ccc1O
InChIInChI=1S/C22H23NO6/c1-3-29-17-12-15(8-9-16(17)25)19-18(21(27)22(28)23(19)10-11-24)20(26)14-6-4-13(2)5-7-14/h4-9,12,19,24-26H,3,10-11H2,1-2H3/t19-/m0/s1
InChIKeyVONPOPWLAAGLNT-IBGZPJMESA-N
XLogP2.51
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6291734
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6164552
(4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6265552
(4E)-5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6306661
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98324859
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715589
(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7371750
(4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6171262
(4E)-1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238592
(5R)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7395113
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585436
3-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 7013212

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 1080362) is (5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc([C@H]2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCO)ccc1O.
What is the InChIKey of (5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is VONPOPWLAAGLNT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23NO6/c1-3-29-17-12-15(8-9-16(17)25)19-18(21(27)22(28)23(19)10-11-24)20(26)14-6-4-13(2)5-7-14/h4-9,12,19,24-26H,3,10-11H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 397.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1080362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).