16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

C25H27FO5 — CID 3452146

IUPAC16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESCC1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3F)cc(O)c2C(=O)O1
InChIInChI=1S/C25H27FO5/c1-17-8-7-12-20(27)11-4-2-3-9-18-14-21(15-23(28)24(18)25(29)31-17)30-16-19-10-5-6-13-22(19)26/h3,5-6,9-10,13-15,17,28H,2,4,7-8,11-12,16H2,1H3
InChIKeyJROWYQRXCGGZRG-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.59
Rot. Bonds3

About 16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (PubChem CID 3452146) has the molecular formula C25H27FO5 and a molecular weight of 426.48 g/mol. Its IUPAC name is 16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

Molecular Properties

Compound Name16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
PubChem CID3452146
Molecular FormulaC25H27FO5
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESCC1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3F)cc(O)c2C(=O)O1
InChIInChI=1S/C25H27FO5/c1-17-8-7-12-20(27)11-4-2-3-9-18-14-21(15-23(28)24(18)25(29)31-17)30-16-19-10-5-6-13-22(19)26/h3,5-6,9-10,13-15,17,28H,2,4,7-8,11-12,16H2,1H3
InChIKeyJROWYQRXCGGZRG-UHFFFAOYSA-N
XLogP5.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The IUPAC name of 16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (CID 3452146) is 16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.
What is the SMILES notation for 16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The canonical SMILES for 16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is CC1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3F)cc(O)c2C(=O)O1.
What is the InChIKey of 16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The InChIKey is JROWYQRXCGGZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO5/c1-17-8-7-12-20(27)11-4-2-3-9-18-14-21(15-23(28)24(18)25(29)31-17)30-16-19-10-5-6-13-22(19)26/h3,5-6,9-10,13-15,17,28H,2,4,7-8,11-12,16H2,1H3.
What are the key properties of 16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione has a molecular weight of 426.48 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(2-fluorophenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is sourced from PubChem (CID 3452146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).