N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide

C34H30F6N2O4 — CID 162576467

IUPACN-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide
SMILESCC(C)C(=O)/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C34H30F6N2O4/c1-21(2)31(44)42-30(41)24-6-14-28(15-7-24)45-19-22-4-3-5-23(18-22)20-46-29-16-10-26(11-17-29)32(33(35,36)37,34(38,39)40)25-8-12-27(43)13-9-25/h3-18,21,43H,19-20H2,1-2H3,(H2,41,42,44)
InChIKeyHBMZVVWEKSRQOD-UHFFFAOYSA-N
MW644.61 g/mol
LogP7.85
Rot. Bonds10

About N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide

N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide (PubChem CID 162576467) has the molecular formula C34H30F6N2O4 and a molecular weight of 644.61 g/mol. Its IUPAC name is N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide.

Molecular Properties

Compound NameN-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide
PubChem CID162576467
Molecular FormulaC34H30F6N2O4
Molecular Weight644.61 g/mol
Exact Mass644.21
IUPAC NameN-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide
SMILESCC(C)C(=O)/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C34H30F6N2O4/c1-21(2)31(44)42-30(41)24-6-14-28(15-7-24)45-19-22-4-3-5-23(18-22)20-46-29-16-10-26(11-17-29)32(33(35,36)37,34(38,39)40)25-8-12-27(43)13-9-25/h3-18,21,43H,19-20H2,1-2H3,(H2,41,42,44)
InChIKeyHBMZVVWEKSRQOD-UHFFFAOYSA-N
XLogP7.85
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.61
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide with MolForge

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Related Compounds

Amelubant
CID 135564996
Biil 260
CID 9956189
CID 9915203
CID 9915203
ethyl N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate
CID 60096302
4-[[3-[[4-[2-(4-Fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
CID 54084180
4-[[3-[[4-[2-[4-(Trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
CID 54118334
4-[[3-[[4-[2-[3-(Trifluoromethyl)phenyl]propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
CID 54241830
4-[[3-[[4-[1,1,1-Trifluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
CID 54384575
CID 141838445
CID 141838445
4-[[3-[[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
CID 141869103
4-[[3-[[4-(2-Phenylpropan-2-yl)phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
CID 9933488
ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate;hydrochloride
CID 10166951

Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide?
The IUPAC name of N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide (CID 162576467) is N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide.
What is the SMILES notation for N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide?
The canonical SMILES for N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide is CC(C)C(=O)/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide?
The InChIKey is HBMZVVWEKSRQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F6N2O4/c1-21(2)31(44)42-30(41)24-6-14-28(15-7-24)45-19-22-4-3-5-23(18-22)20-46-29-16-10-26(11-17-29)32(33(35,36)37,34(38,39)40)25-8-12-27(43)13-9-25/h3-18,21,43H,19-20H2,1-2H3,(H2,41,42,44).
What are the key properties of N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide?
N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide has a molecular weight of 644.61 g/mol, XLogP of 7.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[4-[[3-[[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]-2-methylpropanamide is sourced from PubChem (CID 162576467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).