3-methyl-1,3-diphenylnon-4-yn-1-one

C22H24O — CID 102480469

IUPAC3-methyl-1,3-diphenylnon-4-yn-1-one
SMILESCCCCC#CC(C)(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24O/c1-3-4-5-12-17-22(2,20-15-10-7-11-16-20)18-21(23)19-13-8-6-9-14-19/h6-11,13-16H,3-5,18H2,1-2H3
InChIKeyWWCKLTJVGADPAH-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.41
Rot. Bonds6

About 3-methyl-1,3-diphenylnon-4-yn-1-one

3-methyl-1,3-diphenylnon-4-yn-1-one (PubChem CID 102480469) has the molecular formula C22H24O and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-methyl-1,3-diphenylnon-4-yn-1-one.

Molecular Properties

Compound Name3-methyl-1,3-diphenylnon-4-yn-1-one
PubChem CID102480469
Molecular FormulaC22H24O
Molecular Weight304.43 g/mol
Exact Mass304.18
IUPAC Name3-methyl-1,3-diphenylnon-4-yn-1-one
SMILESCCCCC#CC(C)(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24O/c1-3-4-5-12-17-22(2,20-15-10-7-11-16-20)18-21(23)19-13-8-6-9-14-19/h6-11,13-16H,3-5,18H2,1-2H3
InChIKeyWWCKLTJVGADPAH-UHFFFAOYSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyldodec-3-yn-2-yl)benzamide
CID 570272
2-hept-1-ynyl-2-phenylpropanedioic acid
CID 166475605
(3R)-3-methyl-1,3-diphenylpentan-1-one
CID 102205590
5-phenylundec-6-yn-5-ol
CID 172639655
oct-1-en-3-yn-2-ylbenzene
CID 86242377
N-hept-2-ynylbenzamide
CID 102291976
1-phenylundec-2-yne-1,1-diol
CID 166475568
(2S)-4-oxo-2,4-diphenyl-2-(trifluoromethyl)butanenitrile
CID 102346250
ethane;1-phenylpentan-1-one
CID 143728184
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967
1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one
CID 164666066
(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine
CID 118955028

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-diphenylnon-4-yn-1-one?
The IUPAC name of 3-methyl-1,3-diphenylnon-4-yn-1-one (CID 102480469) is 3-methyl-1,3-diphenylnon-4-yn-1-one.
What is the SMILES notation for 3-methyl-1,3-diphenylnon-4-yn-1-one?
The canonical SMILES for 3-methyl-1,3-diphenylnon-4-yn-1-one is CCCCC#CC(C)(CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-methyl-1,3-diphenylnon-4-yn-1-one?
The InChIKey is WWCKLTJVGADPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O/c1-3-4-5-12-17-22(2,20-15-10-7-11-16-20)18-21(23)19-13-8-6-9-14-19/h6-11,13-16H,3-5,18H2,1-2H3.
What are the key properties of 3-methyl-1,3-diphenylnon-4-yn-1-one?
3-methyl-1,3-diphenylnon-4-yn-1-one has a molecular weight of 304.43 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-diphenylnon-4-yn-1-one is sourced from PubChem (CID 102480469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).