(E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one

C22H20ClN3O — CID 108764104

IUPAC(E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C22H20ClN3O/c23-19-6-3-4-17(16-19)8-11-22(27)26-14-12-25(13-15-26)21-10-9-18-5-1-2-7-20(18)24-21/h1-11,16H,12-15H2/b11-8+
InChIKeyNDCUIQJZHXVGQR-DHZHZOJOSA-N
MW377.88 g/mol
LogP4.25
Rot. Bonds3

About (E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 108764104) has the molecular formula C22H20ClN3O and a molecular weight of 377.88 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID108764104
Molecular FormulaC22H20ClN3O
Molecular Weight377.88 g/mol
Exact Mass377.13
IUPAC Name(E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C22H20ClN3O/c23-19-6-3-4-17(16-19)8-11-22(27)26-14-12-25(13-15-26)21-10-9-18-5-1-2-7-20(18)24-21/h1-11,16H,12-15H2/b11-8+
InChIKeyNDCUIQJZHXVGQR-DHZHZOJOSA-N
XLogP4.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 8504187
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
3-(3-chlorophenyl)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 69457330
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
CID 8797042
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
3-(3-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 2932782
6-methyl-3-[(E)-3-oxo-3-(4-quinolin-2-ylpiperazin-1-yl)prop-1-enyl]chromen-4-one
CID 108741589

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 108764104) is (E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)N1CCN(c2ccc3ccccc3n2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is NDCUIQJZHXVGQR-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H20ClN3O/c23-19-6-3-4-17(16-19)8-11-22(27)26-14-12-25(13-15-26)21-10-9-18-5-1-2-7-20(18)24-21/h1-11,16H,12-15H2/b11-8+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 377.88 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 108764104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).