(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one

C20H19BrClNO2 — CID 173202910

IUPAC(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1-c1ccccc1Br)N1CCC(O)CC1
InChIInChI=1S/C20H19BrClNO2/c21-17-6-2-1-5-16(17)20-14(4-3-7-18(20)22)8-9-19(25)23-12-10-15(24)11-13-23/h1-9,15,24H,10-13H2/b9-8+
InChIKeyXDRWOQUPHDKFBC-CMDGGOBGSA-N
MW420.73 g/mol
LogP4.77
Rot. Bonds3

About (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one

(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 173202910) has the molecular formula C20H19BrClNO2 and a molecular weight of 420.73 g/mol. Its IUPAC name is (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
PubChem CID173202910
Molecular FormulaC20H19BrClNO2
Molecular Weight420.73 g/mol
Exact Mass419.03
IUPAC Name(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1-c1ccccc1Br)N1CCC(O)CC1
InChIInChI=1S/C20H19BrClNO2/c21-17-6-2-1-5-16(17)20-14(4-3-7-18(20)22)8-9-19(25)23-12-10-15(24)11-13-23/h1-9,15,24H,10-13H2/b9-8+
InChIKeyXDRWOQUPHDKFBC-CMDGGOBGSA-N
XLogP4.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.73
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one (CID 173202910) is (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1-c1ccccc1Br)N1CCC(O)CC1.
What is the InChIKey of (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is XDRWOQUPHDKFBC-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H19BrClNO2/c21-17-6-2-1-5-16(17)20-14(4-3-7-18(20)22)8-9-19(25)23-12-10-15(24)11-13-23/h1-9,15,24H,10-13H2/b9-8+.
What are the key properties of (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one?
(E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 420.73 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-bromophenyl)-3-chlorophenyl]-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 173202910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).