(4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione

C28H36N2O4 — CID 6275008

IUPAC(4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)C2c2ccc(CC)cc2)c1
InChIInChI=1S/C28H36N2O4/c1-5-20-13-15-21(16-14-20)25-24(26(31)22-11-9-12-23(19-22)34-8-4)27(32)28(33)30(25)18-10-17-29(6-2)7-3/h9,11-16,19,25,31H,5-8,10,17-18H2,1-4H3/b26-24+
InChIKeyRNQSTWGMRVDMHE-SHHOIMCASA-N
MW464.61 g/mol
LogP4.80
Rot. Bonds11

About (4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione

(4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 6275008) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
PubChem CID6275008
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)C2c2ccc(CC)cc2)c1
InChIInChI=1S/C28H36N2O4/c1-5-20-13-15-21(16-14-20)25-24(26(31)22-11-9-12-23(19-22)34-8-4)27(32)28(33)30(25)18-10-17-29(6-2)7-3/h9,11-16,19,25,31H,5-8,10,17-18H2,1-4H3/b26-24+
InChIKeyRNQSTWGMRVDMHE-SHHOIMCASA-N
XLogP4.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 6120842
(4E)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6301807
1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 5117157
1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 5117319
5-(4-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
CID 5117833
(4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6120901
5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5117166
(5S)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 34055113
methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3723998
(4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6153042
(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6157697
1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 5117025

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 6275008) is (4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(CC)CC)C2c2ccc(CC)cc2)c1.
What is the InChIKey of (4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The InChIKey is RNQSTWGMRVDMHE-SHHOIMCASA-N. The full InChI is InChI=1S/C28H36N2O4/c1-5-20-13-15-21(16-14-20)25-24(26(31)22-11-9-12-23(19-22)34-8-4)27(32)28(33)30(25)18-10-17-29(6-2)7-3/h9,11-16,19,25,31H,5-8,10,17-18H2,1-4H3/b26-24+.
What are the key properties of (4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
(4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 464.61 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6275008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).