[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C27H30N2O5 — CID 108611140

IUPAC[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C27H30N2O5/c1-17(30)34-22-12-10-19(11-13-22)24-23(26(32)27(33)29(24)15-14-28(2)3)25(31)21-9-8-18-6-4-5-7-20(18)16-21/h8-13,16,24,31H,4-7,14-15H2,1-3H3/b25-23-
InChIKeyPLSDFGOORLOAFF-BZZOAKBMSA-N
MW462.55 g/mol
LogP3.47
Rot. Bonds6

About [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108611140) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108611140
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C27H30N2O5/c1-17(30)34-22-12-10-19(11-13-22)24-23(26(32)27(33)29(24)15-14-28(2)3)25(31)21-9-8-18-6-4-5-7-20(18)16-21/h8-13,16,24,31H,4-7,14-15H2,1-3H3/b25-23-
InChIKeyPLSDFGOORLOAFF-BZZOAKBMSA-N
XLogP3.47
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611115
[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611162
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 18828210
(4Z)-1-butyl-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612747
[3-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611357
[4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611141
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108611749
[4-[(3Z)-1-butyl-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663488
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98381132
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595668
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660377
[4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611165

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108611140) is [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is PLSDFGOORLOAFF-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-17(30)34-22-12-10-19(11-13-22)24-23(26(32)27(33)29(24)15-14-28(2)3)25(31)21-9-8-18-6-4-5-7-20(18)16-21/h8-13,16,24,31H,4-7,14-15H2,1-3H3/b25-23-.
What are the key properties of [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 462.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108611140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).