[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C31H30FN3O7 — CID 21170739

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N4CCN(c5ccccc5F)CC4)C3=O)cc2)cc1OC
InChIInChI=1S/C31H30FN3O7/c1-40-27-12-9-21(17-28(27)41-2)26(36)19-42-31(39)20-7-10-22(11-8-20)35-29(37)18-25(30(35)38)34-15-13-33(14-16-34)24-6-4-3-5-23(24)32/h3-12,17,25H,13-16,18-19H2,1-2H3
InChIKeyPBGBIOFEOFATSG-UHFFFAOYSA-N
MW575.59 g/mol
LogP3.34
Rot. Bonds9

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21170739) has the molecular formula C31H30FN3O7 and a molecular weight of 575.59 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21170739
Molecular FormulaC31H30FN3O7
Molecular Weight575.59 g/mol
Exact Mass575.21
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N4CCN(c5ccccc5F)CC4)C3=O)cc2)cc1OC
InChIInChI=1S/C31H30FN3O7/c1-40-27-12-9-21(17-28(27)41-2)26(36)19-42-31(39)20-7-10-22(11-8-20)35-29(37)18-25(30(35)38)34-15-13-33(14-16-34)24-6-4-3-5-23(24)32/h3-12,17,25H,13-16,18-19H2,1-2H3
InChIKeyPBGBIOFEOFATSG-UHFFFAOYSA-N
XLogP3.34
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1388973
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099373
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170219
phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782364
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099454
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171193
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169583
(3R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1022289
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098318
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 51859533
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168223

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21170739) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N4CCN(c5ccccc5F)CC4)C3=O)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is PBGBIOFEOFATSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O7/c1-40-27-12-9-21(17-28(27)41-2)26(36)19-42-31(39)20-7-10-22(11-8-20)35-29(37)18-25(30(35)38)34-15-13-33(14-16-34)24-6-4-3-5-23(24)32/h3-12,17,25H,13-16,18-19H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 575.59 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21170739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).