(E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid

C14H15FN2O3 — CID 2111512

IUPAC(E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C14H15FN2O3/c15-11-1-3-12(4-2-11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
InChIKeySLLZJCJQOFCPPC-AATRIKPKSA-N
MW278.28 g/mol
LogP1.12
Rot. Bonds3

About (E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 2111512) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is (E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID2111512
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name(E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C14H15FN2O3/c15-11-1-3-12(4-2-11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
InChIKeySLLZJCJQOFCPPC-AATRIKPKSA-N
XLogP1.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid (CID 2111512) is (E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is SLLZJCJQOFCPPC-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15FN2O3/c15-11-1-3-12(4-2-11)16-7-9-17(10-8-16)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+.
What are the key properties of (E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 278.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2111512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).