N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide

C32H24F6N2O6 — CID 21045072

IUPACN-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide
SMILESCC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C32H24F6N2O6/c1-17(41)19-3-9-23(10-4-19)46-24-11-5-20(6-12-24)29(45)40-26-16-22(8-14-28(26)44)30(31(33,34)35,32(36,37)38)21-7-13-27(43)25(15-21)39-18(2)42/h3-16,43-44H,1-2H3,(H,39,42)(H,40,45)
InChIKeyJRBHFEUWIBPTFX-UHFFFAOYSA-N
MW646.54 g/mol
LogP7.71
Rot. Bonds8

About N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide

N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide (PubChem CID 21045072) has the molecular formula C32H24F6N2O6 and a molecular weight of 646.54 g/mol. Its IUPAC name is N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide.

Molecular Properties

Compound NameN-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide
PubChem CID21045072
Molecular FormulaC32H24F6N2O6
Molecular Weight646.54 g/mol
Exact Mass646.15
IUPAC NameN-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide
SMILESCC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C32H24F6N2O6/c1-17(41)19-3-9-23(10-4-19)46-24-11-5-20(6-12-24)29(45)40-26-16-22(8-14-28(26)44)30(31(33,34)35,32(36,37)38)21-7-13-27(43)25(15-21)39-18(2)42/h3-16,43-44H,1-2H3,(H,39,42)(H,40,45)
InChIKeyJRBHFEUWIBPTFX-UHFFFAOYSA-N
XLogP7.71
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.54
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide?
The IUPAC name of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide (CID 21045072) is N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide.
What is the SMILES notation for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide?
The canonical SMILES for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide is CC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide?
The InChIKey is JRBHFEUWIBPTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F6N2O6/c1-17(41)19-3-9-23(10-4-19)46-24-11-5-20(6-12-24)29(45)40-26-16-22(8-14-28(26)44)30(31(33,34)35,32(36,37)38)21-7-13-27(43)25(15-21)39-18(2)42/h3-16,43-44H,1-2H3,(H,39,42)(H,40,45).
What are the key properties of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide?
N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide has a molecular weight of 646.54 g/mol, XLogP of 7.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-(4-acetylphenoxy)benzamide is sourced from PubChem (CID 21045072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).