N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide

C24H21F6NO6 — CID 134150611

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide
SMILESCOc1ccc(CNC(=O)COc2ccc3cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc3c2)cc1OC
InChIInChI=1S/C24H21F6NO6/c1-35-19-6-3-13(7-20(19)36-2)11-31-21(33)12-37-16-5-4-14-9-17(18(32)10-15(14)8-16)22(34,23(25,26)27)24(28,29)30/h3-10,32,34H,11-12H2,1-2H3,(H,31,33)
InChIKeyCFKVLXGECXVRLD-UHFFFAOYSA-N
MW533.42 g/mol
LogP4.57
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide (PubChem CID 134150611) has the molecular formula C24H21F6NO6 and a molecular weight of 533.42 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide
PubChem CID134150611
Molecular FormulaC24H21F6NO6
Molecular Weight533.42 g/mol
Exact Mass533.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide
SMILESCOc1ccc(CNC(=O)COc2ccc3cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc3c2)cc1OC
InChIInChI=1S/C24H21F6NO6/c1-35-19-6-3-13(7-20(19)36-2)11-31-21(33)12-37-16-5-4-14-9-17(18(32)10-15(14)8-16)22(34,23(25,26)27)24(28,29)30/h3-10,32,34H,11-12H2,1-2H3,(H,31,33)
InChIKeyCFKVLXGECXVRLD-UHFFFAOYSA-N
XLogP4.57
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide (CID 134150611) is N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide is COc1ccc(CNC(=O)COc2ccc3cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc3c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide?
The InChIKey is CFKVLXGECXVRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6NO6/c1-35-19-6-3-13(7-20(19)36-2)11-31-21(33)12-37-16-5-4-14-9-17(18(32)10-15(14)8-16)22(34,23(25,26)27)24(28,29)30/h3-10,32,34H,11-12H2,1-2H3,(H,31,33).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide has a molecular weight of 533.42 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide is sourced from PubChem (CID 134150611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).