4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione

C31H14F6O7 — CID 156526567

IUPAC4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione
SMILESO=C1CC(=O)c2c(Oc3cccc(Oc4cccc5c4C(=O)OC5=O)c3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C31H14F6O7/c32-30(33,34)15-10-14(11-16(12-15)31(35,36)37)25-21(42-23-6-1-4-17-19(38)13-20(39)26(17)23)8-3-9-22(25)43-24-7-2-5-18-27(24)29(41)44-28(18)40/h1-12H,13H2
InChIKeyWOOCZUNSHVRWMM-UHFFFAOYSA-N
MW612.43 g/mol
LogP8.06
Rot. Bonds5

About 4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione

4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione (PubChem CID 156526567) has the molecular formula C31H14F6O7 and a molecular weight of 612.43 g/mol. Its IUPAC name is 4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione
PubChem CID156526567
Molecular FormulaC31H14F6O7
Molecular Weight612.43 g/mol
Exact Mass612.06
IUPAC Name4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione
SMILESO=C1CC(=O)c2c(Oc3cccc(Oc4cccc5c4C(=O)OC5=O)c3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C31H14F6O7/c32-30(33,34)15-10-14(11-16(12-15)31(35,36)37)25-21(42-23-6-1-4-17-19(38)13-20(39)26(17)23)8-3-9-22(25)43-24-7-2-5-18-27(24)29(41)44-28(18)40/h1-12H,13H2
InChIKeyWOOCZUNSHVRWMM-UHFFFAOYSA-N
XLogP8.06
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.43
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione?
The IUPAC name of 4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione (CID 156526567) is 4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione is O=C1CC(=O)c2c(Oc3cccc(Oc4cccc5c4C(=O)OC5=O)c3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21.
What is the InChIKey of 4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione?
The InChIKey is WOOCZUNSHVRWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H14F6O7/c32-30(33,34)15-10-14(11-16(12-15)31(35,36)37)25-21(42-23-6-1-4-17-19(38)13-20(39)26(17)23)8-3-9-22(25)43-24-7-2-5-18-27(24)29(41)44-28(18)40/h1-12H,13H2.
What are the key properties of 4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione?
4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione has a molecular weight of 612.43 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 156526567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).