(5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone

C18H20BrNO — CID 43338072

IUPAC(5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone
SMILESCC(C)c1ccc(C(=O)c2cncc(Br)c2)c(C(C)C)c1
InChIInChI=1S/C18H20BrNO/c1-11(2)13-5-6-16(17(8-13)12(3)4)18(21)14-7-15(19)10-20-9-14/h5-12H,1-4H3
InChIKeyPLDXOUXZHWJZTI-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.32
Rot. Bonds4

About (5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone

(5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone (PubChem CID 43338072) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone
PubChem CID43338072
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name(5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone
SMILESCC(C)c1ccc(C(=O)c2cncc(Br)c2)c(C(C)C)c1
InChIInChI=1S/C18H20BrNO/c1-11(2)13-5-6-16(17(8-13)12(3)4)18(21)14-7-15(19)10-20-9-14/h5-12H,1-4H3
InChIKeyPLDXOUXZHWJZTI-UHFFFAOYSA-N
XLogP5.32
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2,4-di(propan-2-yl)phenyl]-(4-iodophenyl)methanone
CID 63492494
bis(5-bromo-3-pyridinyl)methanone
CID 150630113
1-(5-bromo-3-pyridinyl)-2-(3-propan-2-ylphenyl)ethanone
CID 147453705
1-(5-bromo-3-pyridinyl)-2-methylpropan-1-one
CID 20782622
1-[2,4-di(propan-2-yl)phenyl]-2-methylpropan-1-one
CID 43160225
(5-bromo-3-pyridinyl)-(2,5-dichlorophenyl)methanone
CID 43167259
1-(5-bromo-3-pyridinyl)ethanone
CID 820423
2,2-dichloro-1-[2,4-di(propan-2-yl)phenyl]ethanone
CID 22770095
(2,4-dibromophenyl)-(4-propan-2-ylphenyl)methanone
CID 107944448
(5-methyl-3-pyridinyl)-(4-propan-2-ylphenyl)methanone
CID 113297046
(2-bromo-4,5-dimethoxyphenyl)-(5-bromo-3-pyridinyl)methanone
CID 43338956
[2,5-di(propan-2-yl)phenyl]-phenylmethanone
CID 165349442

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone (CID 43338072) is (5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone is CC(C)c1ccc(C(=O)c2cncc(Br)c2)c(C(C)C)c1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone?
The InChIKey is PLDXOUXZHWJZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-11(2)13-5-6-16(17(8-13)12(3)4)18(21)14-7-15(19)10-20-9-14/h5-12H,1-4H3.
What are the key properties of (5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone?
(5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone has a molecular weight of 346.27 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[2,4-di(propan-2-yl)phenyl]methanone is sourced from PubChem (CID 43338072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).