2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C27H26FNO5 — CID 70187781

IUPAC2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(F)C2CCOC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26FNO5/c28-24-15-14-23-21(12-7-13-25(23)34-18-26(30)31)22(24)16-17-33-27(32)29(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,22,24H,14-18H2,(H,30,31)
InChIKeyZRFIITUQZKDLIF-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.88
Rot. Bonds8

About 2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 70187781) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID70187781
Molecular FormulaC27H26FNO5
Molecular Weight463.51 g/mol
Exact Mass463.18
IUPAC Name2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC(F)C2CCOC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26FNO5/c28-24-15-14-23-21(12-7-13-25(23)34-18-26(30)31)22(24)16-17-33-27(32)29(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,22,24H,14-18H2,(H,30,31)
InChIKeyZRFIITUQZKDLIF-UHFFFAOYSA-N
XLogP5.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 70187781) is 2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(F)C2CCOC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is ZRFIITUQZKDLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5/c28-24-15-14-23-21(12-7-13-25(23)34-18-26(30)31)22(24)16-17-33-27(32)29(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,22,24H,14-18H2,(H,30,31).
What are the key properties of 2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 463.51 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(diphenylcarbamoyloxy)ethyl]-6-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 70187781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).