6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid

C25H23FO7 — CID 21474289

IUPAC6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c(OCc2ccccc2)c(C(OC2CCCCO2)c2ccc(F)cc2)o1
InChIInChI=1S/C25H23FO7/c26-18-11-9-17(10-12-18)22(33-21-8-4-5-13-30-21)24-23(19(27)14-20(32-24)25(28)29)31-15-16-6-2-1-3-7-16/h1-3,6-7,9-12,14,21-22H,4-5,8,13,15H2,(H,28,29)
InChIKeyUWLZUMYCWFASSZ-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.69
Rot. Bonds8

About 6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid

6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid (PubChem CID 21474289) has the molecular formula C25H23FO7 and a molecular weight of 454.45 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid
PubChem CID21474289
Molecular FormulaC25H23FO7
Molecular Weight454.45 g/mol
Exact Mass454.14
IUPAC Name6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c(OCc2ccccc2)c(C(OC2CCCCO2)c2ccc(F)cc2)o1
InChIInChI=1S/C25H23FO7/c26-18-11-9-17(10-12-18)22(33-21-8-4-5-13-30-21)24-23(19(27)14-20(32-24)25(28)29)31-15-16-6-2-1-3-7-16/h1-3,6-7,9-12,14,21-22H,4-5,8,13,15H2,(H,28,29)
InChIKeyUWLZUMYCWFASSZ-UHFFFAOYSA-N
XLogP4.69
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(oxan-2-yloxymethyl)-4-oxo-3-phenylmethoxy-N-propan-2-ylpyran-2-carboxamide
CID 134575760
1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one
CID 21474281
N-[2-[2-[oxan-2-yloxy(phenyl)methyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]ethyl]acetamide
CID 21474374
2-(3-methylbutanoyl)-6-(oxan-2-yloxymethyl)-3-phenylmethoxy-1H-pyridin-4-one
CID 158067897
1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one
CID 21474404
3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid
CID 125377285
benzyl-[(2R,3R)-1-hydroxy-3-(oxan-2-yloxy)butan-2-yl]carbamic acid
CID 118237094
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
CID 10499333
4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid
CID 67708813
(3S)-N-benzyl-4-hydroxy-3-(oxan-2-yloxy)butanamide
CID 139705725
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid?
The IUPAC name of 6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid (CID 21474289) is 6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid?
The canonical SMILES for 6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid is O=C(O)c1cc(=O)c(OCc2ccccc2)c(C(OC2CCCCO2)c2ccc(F)cc2)o1.
What is the InChIKey of 6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid?
The InChIKey is UWLZUMYCWFASSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO7/c26-18-11-9-17(10-12-18)22(33-21-8-4-5-13-30-21)24-23(19(27)14-20(32-24)25(28)29)31-15-16-6-2-1-3-7-16/h1-3,6-7,9-12,14,21-22H,4-5,8,13,15H2,(H,28,29).
What are the key properties of 6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid?
6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid has a molecular weight of 454.45 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid is sourced from PubChem (CID 21474289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).