[5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate

C27H32N2O7 — CID 108696844

IUPAC[5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2CCN(C)C)cc1OC(C)=O
InChIInChI=1S/C27H32N2O7/c1-15-12-16(2)26(35-7)19(13-15)24(31)22-23(29(11-10-28(4)5)27(33)25(22)32)18-8-9-20(34-6)21(14-18)36-17(3)30/h8-9,12-14,23,31H,10-11H2,1-7H3/b24-22+
InChIKeyZUUIDRMOFAYRQS-ZNTNEXAZSA-N
MW496.56 g/mol
LogP3.23
Rot. Bonds8

About [5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate

[5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate (PubChem CID 108696844) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is [5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
PubChem CID108696844
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name[5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2CCN(C)C)cc1OC(C)=O
InChIInChI=1S/C27H32N2O7/c1-15-12-16(2)26(35-7)19(13-15)24(31)22-23(29(11-10-28(4)5)27(33)25(22)32)18-8-9-20(34-6)21(14-18)36-17(3)30/h8-9,12-14,23,31H,10-11H2,1-7H3/b24-22+
InChIKeyZUUIDRMOFAYRQS-ZNTNEXAZSA-N
XLogP3.23
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.23
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)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615691
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643797
[5-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696830
[5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696903
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447949
[5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696875
[5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696834
[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663524
[4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611141
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6123343
5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 3653242
[5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696873

Frequently Asked Questions

What is the IUPAC name of [5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate (CID 108696844) is [5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate is COc1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2CCN(C)C)cc1OC(C)=O.
What is the InChIKey of [5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?
The InChIKey is ZUUIDRMOFAYRQS-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H32N2O7/c1-15-12-16(2)26(35-7)19(13-15)24(31)22-23(29(11-10-28(4)5)27(33)25(22)32)18-8-9-20(34-6)21(14-18)36-17(3)30/h8-9,12-14,23,31H,10-11H2,1-7H3/b24-22+.
What are the key properties of [5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate?
[5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate has a molecular weight of 496.56 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3E)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 108696844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).