1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one

C27H29NO2 — CID 159913920

IUPAC1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)c2ccc(CC(=O)CCc3cccnc3)cc2)cc1
InChIInChI=1S/C27H29NO2/c1-27(2,3)24-13-8-21(9-14-24)18-26(30)23-11-6-20(7-12-23)17-25(29)15-10-22-5-4-16-28-19-22/h4-9,11-14,16,19H,10,15,17-18H2,1-3H3
InChIKeyNXNNUMAJLDBCRD-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.55
Rot. Bonds8

About 1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 159913920) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID159913920
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)c2ccc(CC(=O)CCc3cccnc3)cc2)cc1
InChIInChI=1S/C27H29NO2/c1-27(2,3)24-13-8-21(9-14-24)18-26(30)23-11-6-20(7-12-23)17-25(29)15-10-22-5-4-16-28-19-22/h4-9,11-14,16,19H,10,15,17-18H2,1-3H3
InChIKeyNXNNUMAJLDBCRD-UHFFFAOYSA-N
XLogP5.55
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
4-(4-tert-butylphenyl)-4-oxo-N-(3-pyridin-3-ylpropyl)butanamide
CID 110616007
5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829
1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
CID 105081292
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
4-(3-methylbutanoyl)-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]benzenesulfonamide
CID 158304763
N-methyl-4-(2-oxo-4-pyridin-3-ylbutyl)-N-(2-phenylphenyl)benzamide
CID 159838586
6-methyl-1-pyridin-3-ylheptane-3,5-dione
CID 159181392
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one (CID 159913920) is 1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one is CC(C)(C)c1ccc(CC(=O)c2ccc(CC(=O)CCc3cccnc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is NXNNUMAJLDBCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-27(2,3)24-13-8-21(9-14-24)18-26(30)23-11-6-20(7-12-23)17-25(29)15-10-22-5-4-16-28-19-22/h4-9,11-14,16,19H,10,15,17-18H2,1-3H3.
What are the key properties of 1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 399.53 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 159913920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).