[3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C29H36N2O7 — CID 108696764

IUPAC[3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(OC(C)=O)c2)c(OCC)c1
InChIInChI=1S/C29H36N2O7/c1-6-30(7-2)15-16-31-26(20-11-10-12-22(17-20)38-19(5)32)25(28(34)29(31)35)27(33)23-14-13-21(36-8-3)18-24(23)37-9-4/h10-14,17-18,26,33H,6-9,15-16H2,1-5H3/b27-25+
InChIKeyPKEFSNFUDFVGPS-IMVLJIQESA-N
MW524.61 g/mol
LogP4.17
Rot. Bonds12

About [3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108696764) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is [3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108696764
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name[3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(OC(C)=O)c2)c(OCC)c1
InChIInChI=1S/C29H36N2O7/c1-6-30(7-2)15-16-31-26(20-11-10-12-22(17-20)38-19(5)32)25(28(34)29(31)35)27(33)23-14-13-21(36-8-3)18-24(23)37-9-4/h10-14,17-18,26,33H,6-9,15-16H2,1-5H3/b27-25+
InChIKeyPKEFSNFUDFVGPS-IMVLJIQESA-N
XLogP4.17
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691710
[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696763
[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696802
(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
[3-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696790
1-[2-(diethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4627369
(4Z)-1-butyl-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621538
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 108640391
[3-[(3Z)-1-[2-(diethylamino)ethyl]-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696761
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40977616
[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696805

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108696764) is [3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(OC(C)=O)c2)c(OCC)c1.
What is the InChIKey of [3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is PKEFSNFUDFVGPS-IMVLJIQESA-N. The full InChI is InChI=1S/C29H36N2O7/c1-6-30(7-2)15-16-31-26(20-11-10-12-22(17-20)38-19(5)32)25(28(34)29(31)35)27(33)23-14-13-21(36-8-3)18-24(23)37-9-4/h10-14,17-18,26,33H,6-9,15-16H2,1-5H3/b27-25+.
What are the key properties of [3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 524.61 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108696764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).