3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one

C21H22BrNO3 — CID 44757959

IUPAC3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1C=CC(=O)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C21H22BrNO3/c1-26-19-9-8-18(22)15-16(19)7-10-20(24)23-13-11-21(25,12-14-23)17-5-3-2-4-6-17/h2-10,15,25H,11-14H2,1H3
InChIKeyUKQLUIVLCNCGPZ-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.98
Rot. Bonds4

About 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one

3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 44757959) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one
PubChem CID44757959
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(Br)cc1C=CC(=O)N1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C21H22BrNO3/c1-26-19-9-8-18(22)15-16(19)7-10-20(24)23-13-11-21(25,12-14-23)17-5-3-2-4-6-17/h2-10,15,25H,11-14H2,1H3
InChIKeyUKQLUIVLCNCGPZ-UHFFFAOYSA-N
XLogP3.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-bromo-2-methoxyphenyl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 73392592
(E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 71747694
1-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76981930
(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 9081273
3-(5-bromo-2-methoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 74510392
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126786570
4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976758
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]prop-2-en-1-one
CID 37332937
2-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]morpholin-2-yl]acetic acid
CID 126790434
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
CID 1095830

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one (CID 44757959) is 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one is COc1ccc(Br)cc1C=CC(=O)N1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is UKQLUIVLCNCGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-26-19-9-8-18(22)15-16(19)7-10-20(24)23-13-11-21(25,12-14-23)17-5-3-2-4-6-17/h2-10,15,25H,11-14H2,1H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one?
3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 416.32 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 44757959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).