1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone

C23H25NO3 — CID 161005843

IUPAC1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc(Oc2ccc(C3C4CC5CC(C4)CC3C5)cc2)nc1
InChIInChI=1S/C23H25NO3/c25-13-21(26)17-3-6-22(24-12-17)27-20-4-1-16(2-5-20)23-18-8-14-7-15(10-18)11-19(23)9-14/h1-6,12,14-15,18-19,23,25H,7-11,13H2
InChIKeyTWMJBJLFQMNJGM-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.59
Rot. Bonds5

About 1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone

1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone (PubChem CID 161005843) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone
PubChem CID161005843
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc(Oc2ccc(C3C4CC5CC(C4)CC3C5)cc2)nc1
InChIInChI=1S/C23H25NO3/c25-13-21(26)17-3-6-22(24-12-17)27-20-4-1-16(2-5-20)23-18-8-14-7-15(10-18)11-19(23)9-14/h1-6,12,14-15,18-19,23,25H,7-11,13H2
InChIKeyTWMJBJLFQMNJGM-UHFFFAOYSA-N
XLogP4.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone?
The IUPAC name of 1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone (CID 161005843) is 1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone?
The canonical SMILES for 1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone is O=C(CO)c1ccc(Oc2ccc(C3C4CC5CC(C4)CC3C5)cc2)nc1.
What is the InChIKey of 1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone?
The InChIKey is TWMJBJLFQMNJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c25-13-21(26)17-3-6-22(24-12-17)27-20-4-1-16(2-5-20)23-18-8-14-7-15(10-18)11-19(23)9-14/h1-6,12,14-15,18-19,23,25H,7-11,13H2.
What are the key properties of 1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone?
1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone has a molecular weight of 363.46 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-adamantyl)phenoxy]-3-pyridinyl]-2-hydroxyethanone is sourced from PubChem (CID 161005843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).