4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

C37H22F6N2O8 — CID 19891759

IUPAC4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C27H20F6N2O2.C10H2O6/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-16H,34-35H2;1-2H
InChIKeyCBLXQSHVWLYGOS-UHFFFAOYSA-N
MW736.58 g/mol
LogP7.34
Rot. Bonds6

About 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (PubChem CID 19891759) has the molecular formula C37H22F6N2O8 and a molecular weight of 736.58 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.

Molecular Properties

Compound Name4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
PubChem CID19891759
Molecular FormulaC37H22F6N2O8
Molecular Weight736.58 g/mol
Exact Mass736.13
IUPAC Name4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESNc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C27H20F6N2O2.C10H2O6/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-16H,34-35H2;1-2H
InChIKeyCBLXQSHVWLYGOS-UHFFFAOYSA-N
XLogP7.34
TPSA165.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.58
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (CID 19891759) is 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.
What is the SMILES notation for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The canonical SMILES for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12.
What is the InChIKey of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The InChIKey is CBLXQSHVWLYGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2.C10H2O6/c28-26(29,30)25(27(31,32)33,17-1-9-21(10-2-17)36-23-13-5-19(34)6-14-23)18-3-11-22(12-4-18)37-24-15-7-20(35)8-16-24;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h1-16H,34-35H2;1-2H.
What are the key properties of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone has a molecular weight of 736.58 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is sourced from PubChem (CID 19891759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).