(E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid

C14H16N2O3 — CID 2323442

IUPAC(E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C14H16N2O3/c17-13(6-7-14(18)19)16-10-8-15(9-11-16)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,18,19)/b7-6+
InChIKeyTXJRLIIJYDMXHQ-VOTSOKGWSA-N
MW260.29 g/mol
LogP0.98
Rot. Bonds3

About (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid

(E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid (PubChem CID 2323442) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid
PubChem CID2323442
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C14H16N2O3/c17-13(6-7-14(18)19)16-10-8-15(9-11-16)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,18,19)/b7-6+
InChIKeyTXJRLIIJYDMXHQ-VOTSOKGWSA-N
XLogP0.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.98
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-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid (CID 2323442) is (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid?
The InChIKey is TXJRLIIJYDMXHQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-13(6-7-14(18)19)16-10-8-15(9-11-16)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,18,19)/b7-6+.
What are the key properties of (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid?
(E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(4-phenylpiperazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 2323442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).