2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide

C27H19F6NO4 — CID 134152023

IUPAC2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide
SMILESO=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H19F6NO4/c28-26(29,30)25(37,27(31,32)33)22-14-17-11-12-21(13-18(17)15-23(22)35)38-16-24(36)34(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-15,35,37H,16H2
InChIKeyDJSAEMRNXSKBST-UHFFFAOYSA-N
MW535.44 g/mol
LogP6.60
Rot. Bonds6

About 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide

2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide (PubChem CID 134152023) has the molecular formula C27H19F6NO4 and a molecular weight of 535.44 g/mol. Its IUPAC name is 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide
PubChem CID134152023
Molecular FormulaC27H19F6NO4
Molecular Weight535.44 g/mol
Exact Mass535.12
IUPAC Name2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide
SMILESO=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H19F6NO4/c28-26(29,30)25(37,27(31,32)33)22-14-17-11-12-21(13-18(17)15-23(22)35)38-16-24(36)34(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-15,35,37H,16H2
InChIKeyDJSAEMRNXSKBST-UHFFFAOYSA-N
XLogP6.60
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.44
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide?
The IUPAC name of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide (CID 134152023) is 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide.
What is the SMILES notation for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide?
The canonical SMILES for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide is O=C(COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide?
The InChIKey is DJSAEMRNXSKBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6NO4/c28-26(29,30)25(37,27(31,32)33)22-14-17-11-12-21(13-18(17)15-23(22)35)38-16-24(36)34(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-15,35,37H,16H2.
What are the key properties of 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide?
2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide has a molecular weight of 535.44 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxy-N,N-diphenylacetamide is sourced from PubChem (CID 134152023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).