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

C14H15ClN2O3 — CID 6296932

IUPAC(E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H15ClN2O3/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+
InChIKeyRBUCBUNLXLDMNX-AATRIKPKSA-N
MW294.74 g/mol
LogP1.63
Rot. Bonds3

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

(E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 6296932) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is (E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID6296932
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name(E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H15ClN2O3/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+
InChIKeyRBUCBUNLXLDMNX-AATRIKPKSA-N
XLogP1.63
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.63
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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Related Compounds

(Z)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 2111510
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 57367851
(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1313172
(E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid
CID 982181
bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine
CID 24840227
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
1,2-bis[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 122195196
3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 43135355
4-[4-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]benzamide
CID 86969133
2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 15786018
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107022223

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid (CID 6296932) is (E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is RBUCBUNLXLDMNX-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15ClN2O3/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-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 294.74 g/mol, XLogP of 1.63, 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-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6296932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).