(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one

C21H21BrFNO2 — CID 44764441

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21BrFNO2/c1-26-20-8-5-18(22)14-17(20)4-9-21(25)24-12-10-16(11-13-24)15-2-6-19(23)7-3-15/h2-9,14,16H,10-13H2,1H3/b9-4+
InChIKeyUYVIJQAYRDMEAD-RUDMXATFSA-N
MW418.31 g/mol
LogP5.02
Rot. Bonds4

About (E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 44764441) has the molecular formula C21H21BrFNO2 and a molecular weight of 418.31 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID44764441
Molecular FormulaC21H21BrFNO2
Molecular Weight418.31 g/mol
Exact Mass417.07
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Br)cc1/C=C/C(=O)N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21BrFNO2/c1-26-20-8-5-18(22)14-17(20)4-9-21(25)24-12-10-16(11-13-24)15-2-6-19(23)7-3-15/h2-9,14,16H,10-13H2,1H3/b9-4+
InChIKeyUYVIJQAYRDMEAD-RUDMXATFSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one (CID 44764441) is (E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one is COc1ccc(Br)cc1/C=C/C(=O)N1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UYVIJQAYRDMEAD-RUDMXATFSA-N. The full InChI is InChI=1S/C21H21BrFNO2/c1-26-20-8-5-18(22)14-17(20)4-9-21(25)24-12-10-16(11-13-24)15-2-6-19(23)7-3-15/h2-9,14,16H,10-13H2,1H3/b9-4+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 418.31 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 44764441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).