3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one

C24H14BrNO — CID 139267342

IUPAC3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1cncc(Br)c1)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H14BrNO/c25-19-12-15(13-26-14-19)4-11-22(27)20-9-7-18-6-5-16-2-1-3-17-8-10-21(20)24(18)23(16)17/h1-14H
InChIKeyGEWNMOQZXSZKEL-UHFFFAOYSA-N
MW412.29 g/mol
LogP6.64
Rot. Bonds3

About 3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one

3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one (PubChem CID 139267342) has the molecular formula C24H14BrNO and a molecular weight of 412.29 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one
PubChem CID139267342
Molecular FormulaC24H14BrNO
Molecular Weight412.29 g/mol
Exact Mass411.03
IUPAC Name3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1cncc(Br)c1)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H14BrNO/c25-19-12-15(13-26-14-19)4-11-22(27)20-9-7-18-6-5-16-2-1-3-17-8-10-21(20)24(18)23(16)17/h1-14H
InChIKeyGEWNMOQZXSZKEL-UHFFFAOYSA-N
XLogP6.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10,10-Bis(4-pyridinylmethyl)-9(10H)-anthracenone
CID 656732
2-(25-Isoquinolin-2-yl)-1-(3-phenanthryl)ethanone
CID 411668
(E)-3-naphthalen-2-yl-1-pyridin-3-ylprop-2-en-1-one
CID 8854335
3-Bromo-5-(4-methylbenzoyl)pyridine
CID 2055944
3,4-Dihydro-2-(4-pyridylmethyl)-1(2H)-naphthalenone
CID 3346379
3-(1-Naphthyl)-1-(4-pyridinyl)-2-propen-1-one
CID 5338258
1-(Naphthalen-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one
CID 14434140
(E)-1-naphthalen-2-yl-3-pyridin-4-ylprop-2-en-1-one
CID 15252040
1-(Naphthalen-1-yl)-3-(pyridin-3-yl)prop-2-en-1-one
CID 40700807
(E)-1-phenanthren-9-yl-3-pyridin-3-ylprop-2-en-1-one
CID 118491075
(E)-1-phenanthren-3-yl-3-pyridin-3-ylprop-2-en-1-one
CID 118492166
6-Pyridin-3-yl-2-naphthamide
CID 11630168

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one (CID 139267342) is 3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one is O=C(C=Cc1cncc(Br)c1)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one?
The InChIKey is GEWNMOQZXSZKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrNO/c25-19-12-15(13-26-14-19)4-11-22(27)20-9-7-18-6-5-16-2-1-3-17-8-10-21(20)24(18)23(16)17/h1-14H.
What are the key properties of 3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one?
3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one has a molecular weight of 412.29 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-1-pyren-1-ylprop-2-en-1-one is sourced from PubChem (CID 139267342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).