5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide

C25H24FNO5 — CID 58859182

IUPAC5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide
SMILESCC(C)(C)C(=O)c1coc(C(=O)NCc2ccc(F)cc2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C25H24FNO5/c1-25(2,3)23(29)19-15-32-22(24(30)27-13-16-9-11-18(26)12-10-16)21(20(19)28)31-14-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,27,30)
InChIKeyRJZQVBPIJADDCY-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.52
Rot. Bonds7

About 5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide

5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide (PubChem CID 58859182) has the molecular formula C25H24FNO5 and a molecular weight of 437.47 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide
PubChem CID58859182
Molecular FormulaC25H24FNO5
Molecular Weight437.47 g/mol
Exact Mass437.16
IUPAC Name5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide
SMILESCC(C)(C)C(=O)c1coc(C(=O)NCc2ccc(F)cc2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C25H24FNO5/c1-25(2,3)23(29)19-15-32-22(24(30)27-13-16-9-11-18(26)12-10-16)21(20(19)28)31-14-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,27,30)
InChIKeyRJZQVBPIJADDCY-UHFFFAOYSA-N
XLogP4.52
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide?
The IUPAC name of 5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide (CID 58859182) is 5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide.
What is the SMILES notation for 5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide?
The canonical SMILES for 5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide is CC(C)(C)C(=O)c1coc(C(=O)NCc2ccc(F)cc2)c(OCc2ccccc2)c1=O.
What is the InChIKey of 5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide?
The InChIKey is RJZQVBPIJADDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO5/c1-25(2,3)23(29)19-15-32-22(24(30)27-13-16-9-11-18(26)12-10-16)21(20(19)28)31-14-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,27,30).
What are the key properties of 5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide?
5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide has a molecular weight of 437.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoyl)-N-[(4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide is sourced from PubChem (CID 58859182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).