4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one

C25H26F3NO4 — CID 171557846

IUPAC4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC1CCOC(COc2ccc(-c3ccccc3)cc2)C1O.O=c1cccc(C(F)(F)F)[nH]1
InChIInChI=1S/C19H22O3.C6H4F3NO/c1-14-11-12-21-18(19(14)20)13-22-17-9-7-16(8-10-17)15-5-3-2-4-6-15;7-6(8,9)4-2-1-3-5(11)10-4/h2-10,14,18-20H,11-13H2,1H3;1-3H,(H,10,11)
InChIKeyKSBCYHDDYSRONU-UHFFFAOYSA-N
MW461.48 g/mol
LogP4.91
Rot. Bonds4

About 4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one

4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 171557846) has the molecular formula C25H26F3NO4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID171557846
Molecular FormulaC25H26F3NO4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one
SMILESCC1CCOC(COc2ccc(-c3ccccc3)cc2)C1O.O=c1cccc(C(F)(F)F)[nH]1
InChIInChI=1S/C19H22O3.C6H4F3NO/c1-14-11-12-21-18(19(14)20)13-22-17-9-7-16(8-10-17)15-5-3-2-4-6-15;7-6(8,9)4-2-1-3-5(11)10-4/h2-10,14,18-20H,11-13H2,1H3;1-3H,(H,10,11)
InChIKeyKSBCYHDDYSRONU-UHFFFAOYSA-N
XLogP4.91
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one (CID 171557846) is 4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one is CC1CCOC(COc2ccc(-c3ccccc3)cc2)C1O.O=c1cccc(C(F)(F)F)[nH]1.
What is the InChIKey of 4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is KSBCYHDDYSRONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3.C6H4F3NO/c1-14-11-12-21-18(19(14)20)13-22-17-9-7-16(8-10-17)15-5-3-2-4-6-15;7-6(8,9)4-2-1-3-5(11)10-4/h2-10,14,18-20H,11-13H2,1H3;1-3H,(H,10,11).
What are the key properties of 4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one?
4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 461.48 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-phenylphenoxy)methyl]oxan-3-ol;6-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 171557846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).