2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid

C26H24FNO5 — CID 70187493

IUPAC2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(F)(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C26H24FNO5/c27-26(15-14-22-19(16-26)8-7-13-23(22)32-17-24(29)30)18-33-25(31)28(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13H,14-18H2,(H,29,30)
InChIKeyPUODVNXPGBOCNF-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.32
Rot. Bonds7

About 2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid

2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid (PubChem CID 70187493) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
PubChem CID70187493
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Name2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(F)(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C26H24FNO5/c27-26(15-14-22-19(16-26)8-7-13-23(22)32-17-24(29)30)18-33-25(31)28(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13H,14-18H2,(H,29,30)
InChIKeyPUODVNXPGBOCNF-UHFFFAOYSA-N
XLogP5.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid (CID 70187493) is 2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(F)(COC(=O)N(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid?
The InChIKey is PUODVNXPGBOCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO5/c27-26(15-14-22-19(16-26)8-7-13-23(22)32-17-24(29)30)18-33-25(31)28(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13H,14-18H2,(H,29,30).
What are the key properties of 2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid?
2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid has a molecular weight of 449.48 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diphenylcarbamoyloxymethyl)-6-fluoro-7,8-dihydro-5H-naphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 70187493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).