2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid

C27H24FNO4 — CID 19612136

IUPAC2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid
SMILESCCC1(c2ccc(-c3ccccc3)cc2)CC(c2ccc(F)cc2)=CCN1OC(=O)C(=O)O
InChIInChI=1S/C27H24FNO4/c1-2-27(23-12-8-20(9-13-23)19-6-4-3-5-7-19)18-22(21-10-14-24(28)15-11-21)16-17-29(27)33-26(32)25(30)31/h3-16H,2,17-18H2,1H3,(H,30,31)
InChIKeyZFXWVDFERIYNNN-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.43
Rot. Bonds5

About 2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid

2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid (PubChem CID 19612136) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid
PubChem CID19612136
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid
SMILESCCC1(c2ccc(-c3ccccc3)cc2)CC(c2ccc(F)cc2)=CCN1OC(=O)C(=O)O
InChIInChI=1S/C27H24FNO4/c1-2-27(23-12-8-20(9-13-23)19-6-4-3-5-7-19)18-22(21-10-14-24(28)15-11-21)16-17-29(27)33-26(32)25(30)31/h3-16H,2,17-18H2,1H3,(H,30,31)
InChIKeyZFXWVDFERIYNNN-UHFFFAOYSA-N
XLogP5.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid?
The IUPAC name of 2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid (CID 19612136) is 2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid?
The canonical SMILES for 2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid is CCC1(c2ccc(-c3ccccc3)cc2)CC(c2ccc(F)cc2)=CCN1OC(=O)C(=O)O.
What is the InChIKey of 2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid?
The InChIKey is ZFXWVDFERIYNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-2-27(23-12-8-20(9-13-23)19-6-4-3-5-7-19)18-22(21-10-14-24(28)15-11-21)16-17-29(27)33-26(32)25(30)31/h3-16H,2,17-18H2,1H3,(H,30,31).
What are the key properties of 2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid?
2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid has a molecular weight of 445.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-ethyl-4-(4-fluorophenyl)-6-(4-phenylphenyl)-2,5-dihydropyridin-1-yl]oxy]-2-oxoacetic acid is sourced from PubChem (CID 19612136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).