(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one

C16H20ClNO2 — CID 103900140

IUPAC(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(C)C(O)C2)cc1Cl
InChIInChI=1S/C16H20ClNO2/c1-11-3-4-13(9-14(11)17)5-6-16(20)18-8-7-12(2)15(19)10-18/h3-6,9,12,15,19H,7-8,10H2,1-2H3/b6-5+
InChIKeySYSWYSITOJBFRY-AATRIKPKSA-N
MW293.79 g/mol
LogP2.89
Rot. Bonds2

About (E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 103900140) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID103900140
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(C)C(O)C2)cc1Cl
InChIInChI=1S/C16H20ClNO2/c1-11-3-4-13(9-14(11)17)5-6-16(20)18-8-7-12(2)15(19)10-18/h3-6,9,12,15,19H,7-8,10H2,1-2H3/b6-5+
InChIKeySYSWYSITOJBFRY-AATRIKPKSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 76951688
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 103900422
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 79029758
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 103900724
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 55338866
1-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55992545
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 103900590
(E)-3-(3-chloro-4-fluorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966087

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one (CID 103900140) is (E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCC(C)C(O)C2)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is SYSWYSITOJBFRY-AATRIKPKSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-11-3-4-13(9-14(11)17)5-6-16(20)18-8-7-12(2)15(19)10-18/h3-6,9,12,15,19H,7-8,10H2,1-2H3/b6-5+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 293.79 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 103900140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).