(4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H38N2O6 — CID 6275202

IUPAC(4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)C2c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C29H38N2O6/c1-6-17-37-22-12-9-11-21(18-22)27(32)25-26(20-13-14-23(35-4)24(19-20)36-5)31(29(34)28(25)33)16-10-15-30(7-2)8-3/h9,11-14,18-19,26,32H,6-8,10,15-17H2,1-5H3/b27-25+
InChIKeyRKQQUXLFCXDCLF-IMVLJIQESA-N
MW510.63 g/mol
LogP4.65
Rot. Bonds13

About (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6275202) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6275202
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name(4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)C2c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C29H38N2O6/c1-6-17-37-22-12-9-11-21(18-22)27(32)25-26(20-13-14-23(35-4)24(19-20)36-5)31(29(34)28(25)33)16-10-15-30(7-2)8-3/h9,11-14,18-19,26,32H,6-8,10,15-17H2,1-5H3/b27-25+
InChIKeyRKQQUXLFCXDCLF-IMVLJIQESA-N
XLogP4.65
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
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

5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5117166
(4E,5S)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 40923112
1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 5117025
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6120949
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4149451
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6120956
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6170754
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
CID 5118200
(4E)-1-butyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664391
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4122591
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 98375643
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6120836

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6275202) is (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)C2c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is RKQQUXLFCXDCLF-IMVLJIQESA-N. The full InChI is InChI=1S/C29H38N2O6/c1-6-17-37-22-12-9-11-21(18-22)27(32)25-26(20-13-14-23(35-4)24(19-20)36-5)31(29(34)28(25)33)16-10-15-30(7-2)8-3/h9,11-14,18-19,26,32H,6-8,10,15-17H2,1-5H3/b27-25+.
What are the key properties of (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 510.63 g/mol, XLogP of 4.65, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6275202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).