4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one

C26H28F3NO6 — CID 91539032

IUPAC4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one
SMILESO=C(c1ccc(C(F)(F)F)nc1COCCOCOCc1ccccc1)C1C(=O)C2CCC(C2)C1O
InChIInChI=1S/C26H28F3NO6/c27-26(28,29)21-9-8-19(25(33)22-23(31)17-6-7-18(12-17)24(22)32)20(30-21)14-34-10-11-35-15-36-13-16-4-2-1-3-5-16/h1-5,8-9,17-18,22-23,31H,6-7,10-15H2
InChIKeyJTMRYYZINFUPOO-UHFFFAOYSA-N
MW507.51 g/mol
LogP3.97
Rot. Bonds11

About 4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one

4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one (PubChem CID 91539032) has the molecular formula C26H28F3NO6 and a molecular weight of 507.51 g/mol. Its IUPAC name is 4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one
PubChem CID91539032
Molecular FormulaC26H28F3NO6
Molecular Weight507.51 g/mol
Exact Mass507.19
IUPAC Name4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one
SMILESO=C(c1ccc(C(F)(F)F)nc1COCCOCOCc1ccccc1)C1C(=O)C2CCC(C2)C1O
InChIInChI=1S/C26H28F3NO6/c27-26(28,29)21-9-8-19(25(33)22-23(31)17-6-7-18(12-17)24(22)32)20(30-21)14-34-10-11-35-15-36-13-16-4-2-1-3-5-16/h1-5,8-9,17-18,22-23,31H,6-7,10-15H2
InChIKeyJTMRYYZINFUPOO-UHFFFAOYSA-N
XLogP3.97
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione
CID 20749441
3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-4-(trifluoromethyl)benzoyl]bicyclo[3.2.1]octane-2,4-dione
CID 91528242
3-hydroxy-2-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexan-1-one
CID 90697258
(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione
CID 71113963
3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 91385933
5-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]-3-oxabicyclo[5.2.1]decan-6-one
CID 162584326
2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 20749431
3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 59492080
4-ethyl-2-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]cyclohexane-1,3-dione
CID 163959703
[8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate;3-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 68828450
[3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate
CID 91042863
methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169434452

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one?
The IUPAC name of 4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one (CID 91539032) is 4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one?
The canonical SMILES for 4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one is O=C(c1ccc(C(F)(F)F)nc1COCCOCOCc1ccccc1)C1C(=O)C2CCC(C2)C1O.
What is the InChIKey of 4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one?
The InChIKey is JTMRYYZINFUPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO6/c27-26(28,29)21-9-8-19(25(33)22-23(31)17-6-7-18(12-17)24(22)32)20(30-21)14-34-10-11-35-15-36-13-16-4-2-1-3-5-16/h1-5,8-9,17-18,22-23,31H,6-7,10-15H2.
What are the key properties of 4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one?
4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one has a molecular weight of 507.51 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 91539032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).