(E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one

C20H14BrNO — CID 156554922

IUPAC(E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(-c2ccccc2)c1)c1cccc(Br)n1
InChIInChI=1S/C20H14BrNO/c21-20-11-5-10-18(22-20)19(23)13-12-15-6-4-9-17(14-15)16-7-2-1-3-8-16/h1-14H/b13-12+
InChIKeyCMIJLOUEEAGVPP-OUKQBFOZSA-N
MW364.24 g/mol
LogP5.41
Rot. Bonds4

About (E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one

(E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one (PubChem CID 156554922) has the molecular formula C20H14BrNO and a molecular weight of 364.24 g/mol. Its IUPAC name is (E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one
PubChem CID156554922
Molecular FormulaC20H14BrNO
Molecular Weight364.24 g/mol
Exact Mass363.03
IUPAC Name(E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(-c2ccccc2)c1)c1cccc(Br)n1
InChIInChI=1S/C20H14BrNO/c21-20-11-5-10-18(22-20)19(23)13-12-15-6-4-9-17(14-15)16-7-2-1-3-8-16/h1-14H/b13-12+
InChIKeyCMIJLOUEEAGVPP-OUKQBFOZSA-N
XLogP5.41
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.24
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one
CID 11462766
(E)-3-[3-(4-fluorophenyl)phenyl]-1-phenylprop-2-en-1-one
CID 137321349
3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138
(E)-3-azulen-2-yl-1-azulen-6-ylprop-2-en-1-one
CID 101376278
3-[3-(3,5-dimethylphenyl)phenyl]-1-pyridin-2-ylprop-2-en-1-one
CID 166064540
(E)-1-cyclopenta-2,4-dien-1-yl-3-(3-phenylphenyl)prop-2-en-1-one
CID 101270243
2-methyl-3-(3-phenylphenyl)prop-2-enoic acid
CID 68509720
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
(E)-3-phenyl-1-quinolin-2-ylprop-2-en-1-one
CID 23656826
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
3-(3-aminophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 3049495

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one (CID 156554922) is (E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(-c2ccccc2)c1)c1cccc(Br)n1.
What is the InChIKey of (E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one?
The InChIKey is CMIJLOUEEAGVPP-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H14BrNO/c21-20-11-5-10-18(22-20)19(23)13-12-15-6-4-9-17(14-15)16-7-2-1-3-8-16/h1-14H/b13-12+.
What are the key properties of (E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one?
(E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one has a molecular weight of 364.24 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 156554922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).