4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide

C31H24F6N2O5 — CID 20822512

IUPAC4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
SMILESCNc1cc(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/C31H24F6N2O5/c1-17(40)18-3-9-22(10-4-18)44-23-11-5-19(6-12-23)28(43)39-25-16-21(8-14-27(25)42)29(30(32,33)34,31(35,36)37)20-7-13-26(41)24(15-20)38-2/h3-16,38,41-42H,1-2H3,(H,39,43)
InChIKeyYWNYHHJACKDLSG-UHFFFAOYSA-N
MW618.53 g/mol
LogP7.80
Rot. Bonds8

About 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide

4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (PubChem CID 20822512) has the molecular formula C31H24F6N2O5 and a molecular weight of 618.53 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
PubChem CID20822512
Molecular FormulaC31H24F6N2O5
Molecular Weight618.53 g/mol
Exact Mass618.16
IUPAC Name4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
SMILESCNc1cc(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/C31H24F6N2O5/c1-17(40)18-3-9-22(10-4-18)44-23-11-5-19(6-12-23)28(43)39-25-16-21(8-14-27(25)42)29(30(32,33)34,31(35,36)37)20-7-13-26(41)24(15-20)38-2/h3-16,38,41-42H,1-2H3,(H,39,43)
InChIKeyYWNYHHJACKDLSG-UHFFFAOYSA-N
XLogP7.80
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.53
LogP ≤ 57.80
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 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?
The IUPAC name of 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (CID 20822512) is 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide.
What is the SMILES notation for 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?
The canonical SMILES for 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide is CNc1cc(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 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?
The InChIKey is YWNYHHJACKDLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6N2O5/c1-17(40)18-3-9-22(10-4-18)44-23-11-5-19(6-12-23)28(43)39-25-16-21(8-14-27(25)42)29(30(32,33)34,31(35,36)37)20-7-13-26(41)24(15-20)38-2/h3-16,38,41-42H,1-2H3,(H,39,43).
What are the key properties of 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?
4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide has a molecular weight of 618.53 g/mol, XLogP of 7.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 20822512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).