(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

C19H19ClN2O3 — CID 155809701

IUPAC(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H19ClN2O3/c20-15-3-5-16(6-4-15)21-9-11-22(12-10-21)19(25)8-2-14-1-7-17(23)18(24)13-14/h1-8,13,23-24H,9-12H2/b8-2+
InChIKeyWMWPWPKZDCAISN-KRXBUXKQSA-N
MW358.83 g/mol
LogP3.11
Rot. Bonds3

About (E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 155809701) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is (E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID155809701
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H19ClN2O3/c20-15-3-5-16(6-4-15)21-9-11-22(12-10-21)19(25)8-2-14-1-7-17(23)18(24)13-14/h1-8,13,23-24H,9-12H2/b8-2+
InChIKeyWMWPWPKZDCAISN-KRXBUXKQSA-N
XLogP3.11
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one (CID 155809701) is (E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is WMWPWPKZDCAISN-KRXBUXKQSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-15-3-5-16(6-4-15)21-9-11-22(12-10-21)19(25)8-2-14-1-7-17(23)18(24)13-14/h1-8,13,23-24H,9-12H2/b8-2+.
What are the key properties of (E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one?
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 358.83 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155809701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).