2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one

C31H32N2O — CID 150680372

IUPAC2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one
SMILESCc1cc(C(Cc2ccccc2)C(=O)C(Cc2ccccc2)c2cc(C)nc(C)c2)cc(C)n1
InChIInChI=1S/C31H32N2O/c1-21-15-27(16-22(2)32-21)29(19-25-11-7-5-8-12-25)31(34)30(20-26-13-9-6-10-14-26)28-17-23(3)33-24(4)18-28/h5-18,29-30H,19-20H2,1-4H3
InChIKeyJHSWZVCGYBCMRN-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.63
Rot. Bonds8

About 2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one

2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one (PubChem CID 150680372) has the molecular formula C31H32N2O and a molecular weight of 448.61 g/mol. Its IUPAC name is 2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one.

Molecular Properties

Compound Name2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one
PubChem CID150680372
Molecular FormulaC31H32N2O
Molecular Weight448.61 g/mol
Exact Mass448.25
IUPAC Name2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one
SMILESCc1cc(C(Cc2ccccc2)C(=O)C(Cc2ccccc2)c2cc(C)nc(C)c2)cc(C)n1
InChIInChI=1S/C31H32N2O/c1-21-15-27(16-22(2)32-21)29(19-25-11-7-5-8-12-25)31(34)30(20-26-13-9-6-10-14-26)28-17-23(3)33-24(4)18-28/h5-18,29-30H,19-20H2,1-4H3
InChIKeyJHSWZVCGYBCMRN-UHFFFAOYSA-N
XLogP6.63
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dimethyl-4-pyridinyl)-3-phenylpropan-2-one
CID 141325078
1-(2,6-dimethyl-4-pyridinyl)-4-phenylbutan-1-ol
CID 107502681
(2S)-2,3-diphenylpropanoic acid
CID 737125
6-methyl-2-(1-phenylpropan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553898
4-chloro-2-methyl-1-phenylpentan-3-one
CID 15444575
2-(3,6-dimethylpyrazin-2-yl)-3-phenylpropanoic acid
CID 104571517
2-(6-methyl-3-pyridinyl)-3-phenylpropanamide
CID 69080693
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanamide
CID 91638983
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172
1,5-bis(4-methylphenyl)-2,4-dipyridin-4-ylpentan-3-one
CID 150059098
1-ethylalumanyl-2,3-diphenylpropan-1-one
CID 173146951
3-phenyl-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82139246

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one?
The IUPAC name of 2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one (CID 150680372) is 2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one.
What is the SMILES notation for 2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one?
The canonical SMILES for 2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one is Cc1cc(C(Cc2ccccc2)C(=O)C(Cc2ccccc2)c2cc(C)nc(C)c2)cc(C)n1.
What is the InChIKey of 2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one?
The InChIKey is JHSWZVCGYBCMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O/c1-21-15-27(16-22(2)32-21)29(19-25-11-7-5-8-12-25)31(34)30(20-26-13-9-6-10-14-26)28-17-23(3)33-24(4)18-28/h5-18,29-30H,19-20H2,1-4H3.
What are the key properties of 2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one?
2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one has a molecular weight of 448.61 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one is sourced from PubChem (CID 150680372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).