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

C27H32N2O7 — CID 108696763

IUPAC[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2OC)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C27H32N2O7/c1-6-28(7-2)13-14-29-24(18-9-8-10-20(15-18)36-17(3)30)23(26(32)27(29)33)25(31)21-12-11-19(34-4)16-22(21)35-5/h8-12,15-16,24,31H,6-7,13-14H2,1-5H3/b25-23+
InChIKeyJQVDZSHEDFTCIP-WJTDDFOZSA-N
MW496.56 g/mol
LogP3.39
Rot. Bonds10

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

[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108696763) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108696763
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2OC)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C27H32N2O7/c1-6-28(7-2)13-14-29-24(18-9-8-10-20(15-18)36-17(3)30)23(26(32)27(29)33)25(31)21-12-11-19(34-4)16-22(21)35-5/h8-12,15-16,24,31H,6-7,13-14H2,1-5H3/b25-23+
InChIKeyJQVDZSHEDFTCIP-WJTDDFOZSA-N
XLogP3.39
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.39
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

[3-[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696764
[3-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696790
[3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663617
[3-[(3Z)-1-[2-(diethylamino)ethyl]-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696761
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108691710
[3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663772
[3-[(3E)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687967
(4E,5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5448017
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 98353875
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648344
(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
CID 98353877
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108690039

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108696763) is [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2OC)C1c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is JQVDZSHEDFTCIP-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-6-28(7-2)13-14-29-24(18-9-8-10-20(15-18)36-17(3)30)23(26(32)27(29)33)25(31)21-12-11-19(34-4)16-22(21)35-5/h8-12,15-16,24,31H,6-7,13-14H2,1-5H3/b25-23+.
What are the key properties of [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 496.56 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108696763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).