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

C26H32N2O6 — CID 28912131

IUPAC(5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc([C@H]2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O
InChIInChI=1S/C26H32N2O6/c1-6-33-21-15-18(9-12-20(21)29)23-22(25(31)26(32)28(23)14-13-27(4)5)24(30)17-7-10-19(11-8-17)34-16(2)3/h7-12,15-16,23,29-30H,6,13-14H2,1-5H3/t23-/m0/s1
InChIKeyRJBSEMCMKZKJNO-QHCPKHFHSA-N
MW468.55 g/mol
LogP3.56
Rot. Bonds9

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

(5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 28912131) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID28912131
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name(5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cc([C@H]2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O
InChIInChI=1S/C26H32N2O6/c1-6-33-21-15-18(9-12-20(21)29)23-22(25(31)26(32)28(23)14-13-27(4)5)24(30)17-7-10-19(11-8-17)34-16(2)3/h7-12,15-16,23,29-30H,6,13-14H2,1-5H3/t23-/m0/s1
InChIKeyRJBSEMCMKZKJNO-QHCPKHFHSA-N
XLogP3.56
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.56
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'}

Analyze (5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40994322
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98377180
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 40984653
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98348151
1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3850497
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6161566
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 28747546
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585436
(5S)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 41007789
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585390
(4E)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 6110893

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 28912131) is (5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cc([C@H]2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O.
What is the InChIKey of (5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is RJBSEMCMKZKJNO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-6-33-21-15-18(9-12-20(21)29)23-22(25(31)26(32)28(23)14-13-27(4)5)24(30)17-7-10-19(11-8-17)34-16(2)3/h7-12,15-16,23,29-30H,6,13-14H2,1-5H3/t23-/m0/s1.
What are the key properties of (5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
(5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 468.55 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 28912131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).