3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one

C22H20BrNO — CID 66668245

IUPAC3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one
SMILESCc1cc(C(=O)C(Cc2ccc(Br)cc2)c2ccccc2)cc(C)n1
InChIInChI=1S/C22H20BrNO/c1-15-12-19(13-16(2)24-15)22(25)21(18-6-4-3-5-7-18)14-17-8-10-20(23)11-9-17/h3-13,21H,14H2,1-2H3
InChIKeyJMQHNJIJHOXCHD-UHFFFAOYSA-N
MW394.31 g/mol
LogP5.67
Rot. Bonds5

About 3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one

3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one (PubChem CID 66668245) has the molecular formula C22H20BrNO and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one
PubChem CID66668245
Molecular FormulaC22H20BrNO
Molecular Weight394.31 g/mol
Exact Mass393.07
IUPAC Name3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one
SMILESCc1cc(C(=O)C(Cc2ccc(Br)cc2)c2ccccc2)cc(C)n1
InChIInChI=1S/C22H20BrNO/c1-15-12-19(13-16(2)24-15)22(25)21(18-6-4-3-5-7-18)14-17-8-10-20(23)11-9-17/h3-13,21H,14H2,1-2H3
InChIKeyJMQHNJIJHOXCHD-UHFFFAOYSA-N
XLogP5.67
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.31
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one (CID 66668245) is 3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one is Cc1cc(C(=O)C(Cc2ccc(Br)cc2)c2ccccc2)cc(C)n1.
What is the InChIKey of 3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one?
The InChIKey is JMQHNJIJHOXCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO/c1-15-12-19(13-16(2)24-15)22(25)21(18-6-4-3-5-7-18)14-17-8-10-20(23)11-9-17/h3-13,21H,14H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one?
3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one has a molecular weight of 394.31 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(2,6-dimethyl-4-pyridinyl)-2-phenylpropan-1-one is sourced from PubChem (CID 66668245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).