1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone

C26H35NO2 — CID 146766580

IUPAC1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone
SMILESCC(C)(C)CCOc1c(C(=O)CC2(c3ccccn3)CC2)cccc1C(C)(C)C
InChIInChI=1S/C26H35NO2/c1-24(2,3)15-17-29-23-19(10-9-11-20(23)25(4,5)6)21(28)18-26(13-14-26)22-12-7-8-16-27-22/h7-12,16H,13-15,17-18H2,1-6H3
InChIKeyRQSVZRKXWJCNMH-UHFFFAOYSA-N
MW393.57 g/mol
LogP6.50
Rot. Bonds7

About 1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone

1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone (PubChem CID 146766580) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone.

Molecular Properties

Compound Name1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone
PubChem CID146766580
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone
SMILESCC(C)(C)CCOc1c(C(=O)CC2(c3ccccn3)CC2)cccc1C(C)(C)C
InChIInChI=1S/C26H35NO2/c1-24(2,3)15-17-29-23-19(10-9-11-20(23)25(4,5)6)21(28)18-26(13-14-26)22-12-7-8-16-27-22/h7-12,16H,13-15,17-18H2,1-6H3
InChIKeyRQSVZRKXWJCNMH-UHFFFAOYSA-N
XLogP6.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone?
The IUPAC name of 1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone (CID 146766580) is 1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone.
What is the SMILES notation for 1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone?
The canonical SMILES for 1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone is CC(C)(C)CCOc1c(C(=O)CC2(c3ccccn3)CC2)cccc1C(C)(C)C.
What is the InChIKey of 1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone?
The InChIKey is RQSVZRKXWJCNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2/c1-24(2,3)15-17-29-23-19(10-9-11-20(23)25(4,5)6)21(28)18-26(13-14-26)22-12-7-8-16-27-22/h7-12,16H,13-15,17-18H2,1-6H3.
What are the key properties of 1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone?
1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone has a molecular weight of 393.57 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-2-(3,3-dimethylbutoxy)phenyl]-2-(1-pyridin-2-ylcyclopropyl)ethanone is sourced from PubChem (CID 146766580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).