3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one

C34H22F6N2O4 — CID 101364276

IUPAC3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one
SMILESNc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)OC(=O)c4ccccc43)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C34H22F6N2O4/c35-33(36,37)27-17-21(41)9-15-29(27)44-23-11-5-19(6-12-23)32(26-4-2-1-3-25(26)31(43)46-32)20-7-13-24(14-8-20)45-30-16-10-22(42)18-28(30)34(38,39)40/h1-18H,41-42H2
InChIKeyLPNGOTOWNGMHGW-UHFFFAOYSA-N
MW636.55 g/mol
LogP8.94
Rot. Bonds6

About 3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one

3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one (PubChem CID 101364276) has the molecular formula C34H22F6N2O4 and a molecular weight of 636.55 g/mol. Its IUPAC name is 3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one
PubChem CID101364276
Molecular FormulaC34H22F6N2O4
Molecular Weight636.55 g/mol
Exact Mass636.15
IUPAC Name3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one
SMILESNc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)OC(=O)c4ccccc43)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C34H22F6N2O4/c35-33(36,37)27-17-21(41)9-15-29(27)44-23-11-5-19(6-12-23)32(26-4-2-1-3-25(26)31(43)46-32)20-7-13-24(14-8-20)45-30-16-10-22(42)18-28(30)34(38,39)40/h1-18H,41-42H2
InChIKeyLPNGOTOWNGMHGW-UHFFFAOYSA-N
XLogP8.94
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.55
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one?
The IUPAC name of 3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one (CID 101364276) is 3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one is Nc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)OC(=O)c4ccccc43)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one?
The InChIKey is LPNGOTOWNGMHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F6N2O4/c35-33(36,37)27-17-21(41)9-15-29(27)44-23-11-5-19(6-12-23)32(26-4-2-1-3-25(26)31(43)46-32)20-7-13-24(14-8-20)45-30-16-10-22(42)18-28(30)34(38,39)40/h1-18H,41-42H2.
What are the key properties of 3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one?
3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one has a molecular weight of 636.55 g/mol, XLogP of 8.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-benzofuran-1-one is sourced from PubChem (CID 101364276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).