(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid

C16H21FN2O2 — CID 43313102

IUPAC(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCCCN1CCN(c2ccc(F)cc2/C=C/C(=O)O)CC1
InChIInChI=1S/C16H21FN2O2/c1-2-7-18-8-10-19(11-9-18)15-5-4-14(17)12-13(15)3-6-16(20)21/h3-6,12H,2,7-11H2,1H3,(H,20,21)/b6-3+
InChIKeyZEABEZZVUQUSKK-ZZXKWVIFSA-N
MW292.35 g/mol
LogP2.46
Rot. Bonds5

About (E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 43313102) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid
PubChem CID43313102
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCCCN1CCN(c2ccc(F)cc2/C=C/C(=O)O)CC1
InChIInChI=1S/C16H21FN2O2/c1-2-7-18-8-10-19(11-9-18)15-5-4-14(17)12-13(15)3-6-16(20)21/h3-6,12H,2,7-11H2,1H3,(H,20,21)/b6-3+
InChIKeyZEABEZZVUQUSKK-ZZXKWVIFSA-N
XLogP2.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.46
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)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid (CID 43313102) is (E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid is CCCN1CCN(c2ccc(F)cc2/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is ZEABEZZVUQUSKK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-2-7-18-8-10-19(11-9-18)15-5-4-14(17)12-13(15)3-6-16(20)21/h3-6,12H,2,7-11H2,1H3,(H,20,21)/b6-3+.
What are the key properties of (E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 292.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-(4-propylpiperazin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43313102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).