(5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione

C27H34N2O5 — CID 28838610

IUPAC(5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc([C@@H]2C(=C(O)c3cc(C)ccc3O)C(=O)C(=O)N2CCCN(CC)CC)c1
InChIInChI=1S/C27H34N2O5/c1-5-28(6-2)14-9-15-29-24(19-10-8-11-20(17-19)34-7-3)23(26(32)27(29)33)25(31)21-16-18(4)12-13-22(21)30/h8,10-13,16-17,24,30-31H,5-7,9,14-15H2,1-4H3/t24-/m1/s1
InChIKeyNSIDSMRCVIQPJE-XMMPIXPASA-N
MW466.58 g/mol
LogP4.25
Rot. Bonds10

About (5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione

(5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 28838610) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID28838610
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc([C@@H]2C(=C(O)c3cc(C)ccc3O)C(=O)C(=O)N2CCCN(CC)CC)c1
InChIInChI=1S/C27H34N2O5/c1-5-28(6-2)14-9-15-29-24(19-10-8-11-20(17-19)34-7-3)23(26(32)27(29)33)25(31)21-16-18(4)12-13-22(21)30/h8,10-13,16-17,24,30-31H,5-7,9,14-15H2,1-4H3/t24-/m1/s1
InChIKeyNSIDSMRCVIQPJE-XMMPIXPASA-N
XLogP4.25
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
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

1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 5117319
4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 73263890
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28838552
(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6267458
1-[2-(diethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4627369
(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 126477494
1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-2-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 3280236
(4E)-1-[2-(diethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691712
(5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28838388
(4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 6275008
1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 5117157
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596619

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 28838610) is (5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc([C@@H]2C(=C(O)c3cc(C)ccc3O)C(=O)C(=O)N2CCCN(CC)CC)c1.
What is the InChIKey of (5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is NSIDSMRCVIQPJE-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N2O5/c1-5-28(6-2)14-9-15-29-24(19-10-8-11-20(17-19)34-7-3)23(26(32)27(29)33)25(31)21-16-18(4)12-13-22(21)30/h8,10-13,16-17,24,30-31H,5-7,9,14-15H2,1-4H3/t24-/m1/s1.
What are the key properties of (5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 466.58 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-(diethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 28838610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).