(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C25H30N2O6 — CID 98377180

IUPAC(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O
InChIInChI=1S/C25H30N2O6/c1-15(2)33-18-9-6-16(7-10-18)23(29)21-22(17-8-11-19(28)20(14-17)32-5)27(13-12-26(3)4)25(31)24(21)30/h6-11,14-15,22,28-29H,12-13H2,1-5H3/b23-21+/t22-/m0/s1
InChIKeyBNYDVOXHCDUTNM-MOBKVPTQSA-N
MW454.52 g/mol
LogP3.17
Rot. Bonds8

About (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98377180) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID98377180
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O
InChIInChI=1S/C25H30N2O6/c1-15(2)33-18-9-6-16(7-10-18)23(29)21-22(17-8-11-19(28)20(14-17)32-5)27(13-12-26(3)4)25(31)24(21)30/h6-11,14-15,22,28-29H,12-13H2,1-5H3/b23-21+/t22-/m0/s1
InChIKeyBNYDVOXHCDUTNM-MOBKVPTQSA-N
XLogP3.17
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28912131
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41033856
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98348151
[5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696875
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108693451
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 28747546
(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40619799
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238437
(4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98381026
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6038398
1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3792826
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40984081

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 98377180) is (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O.
What is the InChIKey of (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is BNYDVOXHCDUTNM-MOBKVPTQSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-15(2)33-18-9-6-16(7-10-18)23(29)21-22(17-8-11-19(28)20(14-17)32-5)27(13-12-26(3)4)25(31)24(21)30/h6-11,14-15,22,28-29H,12-13H2,1-5H3/b23-21+/t22-/m0/s1.
What are the key properties of (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 454.52 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98377180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).