(Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate

C26H29FN2O7 — CID 6435537

IUPAC(Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate
SMILESCC(=O)OC(CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H25FN2O3.C4H4O4/c1-17(26)28-21(22(27)18-7-9-19(23)10-8-18)11-12-24-13-15-25(16-14-24)20-5-3-2-4-6-20;5-3(6)1-2-4(7)8/h2-10,21H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDIARMYURHVVENN-BTJKTKAUSA-N
MW500.52 g/mol
LogP2.86
Rot. Bonds9

About (Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate

(Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate (PubChem CID 6435537) has the molecular formula C26H29FN2O7 and a molecular weight of 500.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate
PubChem CID6435537
Molecular FormulaC26H29FN2O7
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name(Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate
SMILESCC(=O)OC(CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H25FN2O3.C4H4O4/c1-17(26)28-21(22(27)18-7-9-19(23)10-8-18)11-12-24-13-15-25(16-14-24)20-5-3-2-4-6-20;5-3(6)1-2-4(7)8/h2-10,21H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDIARMYURHVVENN-BTJKTKAUSA-N
XLogP2.86
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate with MolForge

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Related Compounds

1-Butanone, 1-(4-fluorophenyl)-2-hydroxy-4-(4-phenyl-1-piperazinyl)-, hydrochloride (1:1)
CID 3024437
1-(4-Fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl hydrogen tert-butylcarbonimidate
CID 3039692
2-[1-[2-(N-(4-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid
CID 127046537
2-[1-[2-(N-(3-fluorobenzoyl)-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid
CID 127046763
1-Butanone, 2-((dimethylcarbamoyl)oxy)-1-(4-fluorophenyl)-4-(4-phenyl-1-piperazinyl)-, dihydrochloride
CID 39885
1-(4-Fluorophenyl)-2-hydroxy-4-(4-phenyl-1-piperazinyl)-1-butanone
CID 39881
[2-(4-Fluorophenyl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2642133
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-fluorobenzoate
CID 8612135
(E)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate
CID 44380204
[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] N,N-dimethylcarbamate;hydrochloride
CID 45265422
Ethyl 3-[3-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypropanoate
CID 134786383
5-(2-oxo-2-phenylethoxy)-2-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-4-one
CID 7178502

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate?
The IUPAC name of (Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate (CID 6435537) is (Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate.
What is the SMILES notation for (Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate?
The canonical SMILES for (Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate is CC(=O)OC(CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate?
The InChIKey is DIARMYURHVVENN-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H25FN2O3.C4H4O4/c1-17(26)28-21(22(27)18-7-9-19(23)10-8-18)11-12-24-13-15-25(16-14-24)20-5-3-2-4-6-20;5-3(6)1-2-4(7)8/h2-10,21H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate?
(Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate has a molecular weight of 500.52 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;[1-(4-fluorophenyl)-1-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl] acetate is sourced from PubChem (CID 6435537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).