(E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one

C21H19Cl2NO2 — CID 41309388

IUPAC(E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
SMILESO=C(c1ccccc1)C1CCN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C21H19Cl2NO2/c22-18-7-4-8-19(23)17(18)9-10-20(25)24-13-11-16(12-14-24)21(26)15-5-2-1-3-6-15/h1-10,16H,11-14H2/b10-9+
InChIKeyNCYSKFKDJZKBSD-MDZDMXLPSA-N
MW388.29 g/mol
LogP5.13
Rot. Bonds4

About (E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one

(E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one (PubChem CID 41309388) has the molecular formula C21H19Cl2NO2 and a molecular weight of 388.29 g/mol. Its IUPAC name is (E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
PubChem CID41309388
Molecular FormulaC21H19Cl2NO2
Molecular Weight388.29 g/mol
Exact Mass387.08
IUPAC Name(E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
SMILESO=C(c1ccccc1)C1CCN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C21H19Cl2NO2/c22-18-7-4-8-19(23)17(18)9-10-20(25)24-13-11-16(12-14-24)21(26)15-5-2-1-3-6-15/h1-10,16H,11-14H2/b10-9+
InChIKeyNCYSKFKDJZKBSD-MDZDMXLPSA-N
XLogP5.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 25478855
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78779450
3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028351
(E)-4-[3-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]phenyl]-1-hydroxybut-3-en-2-one
CID 58244979
(E)-3-[6-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 44552941
(Z)-3-(2,6-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 2169518
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034589
(E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one
CID 33363731
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164954
(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 55506249
(E)-1-[4-(4-chlorobenzoyl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 86822277

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one (CID 41309388) is (E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one is O=C(c1ccccc1)C1CCN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of (E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one?
The InChIKey is NCYSKFKDJZKBSD-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H19Cl2NO2/c22-18-7-4-8-19(23)17(18)9-10-20(25)24-13-11-16(12-14-24)21(26)15-5-2-1-3-6-15/h1-10,16H,11-14H2/b10-9+.
What are the key properties of (E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one?
(E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one has a molecular weight of 388.29 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzoylpiperidin-1-yl)-3-(2,6-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 41309388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).