1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one

C27H28BrFN2O — CID 143621639

IUPAC1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one
SMILESC/C=C/c1nc(CCCCc2cccc(F)c2)c(C(=O)CCCc2cccnc2)cc1Br
InChIInChI=1S/C27H28BrFN2O/c1-2-8-26-24(28)18-23(27(32)15-6-11-21-12-7-16-30-19-21)25(31-26)14-4-3-9-20-10-5-13-22(29)17-20/h2,5,7-8,10,12-13,16-19H,3-4,6,9,11,14-15H2,1H3/b8-2+
InChIKeySEPFENAHTZJCSS-KRXBUXKQSA-N
MW495.44 g/mol
LogP7.18
Rot. Bonds11

About 1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one

1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one (PubChem CID 143621639) has the molecular formula C27H28BrFN2O and a molecular weight of 495.44 g/mol. Its IUPAC name is 1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one
PubChem CID143621639
Molecular FormulaC27H28BrFN2O
Molecular Weight495.44 g/mol
Exact Mass494.14
IUPAC Name1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one
SMILESC/C=C/c1nc(CCCCc2cccc(F)c2)c(C(=O)CCCc2cccnc2)cc1Br
InChIInChI=1S/C27H28BrFN2O/c1-2-8-26-24(28)18-23(27(32)15-6-11-21-12-7-16-30-19-21)25(31-26)14-4-3-9-20-10-5-13-22(29)17-20/h2,5,7-8,10,12-13,16-19H,3-4,6,9,11,14-15H2,1H3/b8-2+
InChIKeySEPFENAHTZJCSS-KRXBUXKQSA-N
XLogP7.18
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.44
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-5-(4-methylbenzoyl)pyridine
CID 2055944
(4-Fluorophenyl)[6-(4-fluorophenyl)-3-pyridinyl]methanone
CID 1485789
(E)-1-(3-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 13606099
7,7-dimethyl-2-pyridin-2-ylethynyl-7,8-dihydro-6H-quinolin-5-one
CID 16065291
6-(3-Fluorophenyl)pyridine-3-carboxamide
CID 20609874
3-bromo-5-[6-(4-fluorophenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44529364
3-bromo-5-[6-(2-fluorophenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44529365
3-methyl-2-[6-[6-(trifluoromethyl)-3-pyridyl]-3-pyridyl]-1H-quinolin-4-one
CID 67615767
4-Bromophenyl 3-pyridyl ketone
CID 84519
3-(Pyridine-2-carbonyl)pyridine
CID 318610
2-[2-(4-Bromophenyl)-2-oxoethyl]-1-methylpyridiniumiodide
CID 9888248
4-(Dimethylamino)-1-phenyl-2-pyridin-2-ylbutan-1-one
CID 238471

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one?
The IUPAC name of 1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one (CID 143621639) is 1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one.
What is the SMILES notation for 1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one?
The canonical SMILES for 1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one is C/C=C/c1nc(CCCCc2cccc(F)c2)c(C(=O)CCCc2cccnc2)cc1Br.
What is the InChIKey of 1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one?
The InChIKey is SEPFENAHTZJCSS-KRXBUXKQSA-N. The full InChI is InChI=1S/C27H28BrFN2O/c1-2-8-26-24(28)18-23(27(32)15-6-11-21-12-7-16-30-19-21)25(31-26)14-4-3-9-20-10-5-13-22(29)17-20/h2,5,7-8,10,12-13,16-19H,3-4,6,9,11,14-15H2,1H3/b8-2+.
What are the key properties of 1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one?
1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one has a molecular weight of 495.44 g/mol, XLogP of 7.18, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[4-(3-fluorophenyl)butyl]-6-[(E)-prop-1-enyl]-3-pyridinyl]-4-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 143621639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).