1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one

C29H35NO — CID 143394524

IUPAC1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)CCCc3ccccn3)c(C)c2)cc1
InChIInChI=1S/C29H35NO/c1-3-4-5-6-7-11-24-15-17-25(18-16-24)26-19-20-28(23(2)22-26)29(31)14-10-13-27-12-8-9-21-30-27/h8-9,12,15-22H,3-7,10-11,13-14H2,1-2H3
InChIKeyXZZCLEKLXULBBD-UHFFFAOYSA-N
MW413.61 g/mol
LogP7.78
Rot. Bonds12

About 1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one

1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one (PubChem CID 143394524) has the molecular formula C29H35NO and a molecular weight of 413.61 g/mol. Its IUPAC name is 1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one
PubChem CID143394524
Molecular FormulaC29H35NO
Molecular Weight413.61 g/mol
Exact Mass413.27
IUPAC Name1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)CCCc3ccccn3)c(C)c2)cc1
InChIInChI=1S/C29H35NO/c1-3-4-5-6-7-11-24-15-17-25(18-16-24)26-19-20-28(23(2)22-26)29(31)14-10-13-27-12-8-9-21-30-27/h8-9,12,15-22H,3-7,10-11,13-14H2,1-2H3
InChIKeyXZZCLEKLXULBBD-UHFFFAOYSA-N
XLogP7.78
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-2-ylethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 68944659
3-methyl-4-(4-octylphenyl)benzoic acid;2-pyridin-2-ylethanol
CID 68946728
ethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 25259037
2-undecylpyridine
CID 66882765
2-tetradecylpyridine;hydrochloride
CID 45489746
2-hexadecylpyridine;hydrate
CID 141211108
azanium;2-tetradecylpyridine;bromide
CID 157411341
hydroxymethanone;2-undecylpyridine;zinc
CID 87363330
chromium;2-pentylpyridine;hydrochloride
CID 175220071
2-hexylpyridine;nitric acid
CID 174876958
2-fluoro-4-(4-heptylphenyl)benzaldehyde;2-(2-methoxyethyl)pyridine
CID 143394531
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one (CID 143394524) is 1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one is CCCCCCCc1ccc(-c2ccc(C(=O)CCCc3ccccn3)c(C)c2)cc1.
What is the InChIKey of 1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one?
The InChIKey is XZZCLEKLXULBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO/c1-3-4-5-6-7-11-24-15-17-25(18-16-24)26-19-20-28(23(2)22-26)29(31)14-10-13-27-12-8-9-21-30-27/h8-9,12,15-22H,3-7,10-11,13-14H2,1-2H3.
What are the key properties of 1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one?
1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one has a molecular weight of 413.61 g/mol, XLogP of 7.78, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-heptylphenyl)-2-methylphenyl]-4-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 143394524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).