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

C39H16F12O7 — CID 156518657

IUPAC4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione
SMILESO=C1CC(=O)c2c(Oc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(Oc4cccc5c4C(=O)OC5=O)c3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C39H16F12O7/c40-36(41,42)19-7-16(8-20(13-19)37(43,44)45)17-11-29(56-27-5-1-3-23-25(52)15-26(53)32(23)27)31(18-9-21(38(46,47)48)14-22(10-18)39(49,50)51)30(12-17)57-28-6-2-4-24-33(28)35(55)58-34(24)54/h1-14H,15H2
InChIKeyLBQRVELQXWPNAY-UHFFFAOYSA-N
MW824.53 g/mol
LogP11.76
Rot. Bonds6

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

4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione (PubChem CID 156518657) has the molecular formula C39H16F12O7 and a molecular weight of 824.53 g/mol. Its IUPAC name is 4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione
PubChem CID156518657
Molecular FormulaC39H16F12O7
Molecular Weight824.53 g/mol
Exact Mass824.07
IUPAC Name4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione
SMILESO=C1CC(=O)c2c(Oc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(Oc4cccc5c4C(=O)OC5=O)c3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C39H16F12O7/c40-36(41,42)19-7-16(8-20(13-19)37(43,44)45)17-11-29(56-27-5-1-3-23-25(52)15-26(53)32(23)27)31(18-9-21(38(46,47)48)14-22(10-18)39(49,50)51)30(12-17)57-28-6-2-4-24-33(28)35(55)58-34(24)54/h1-14H,15H2
InChIKeyLBQRVELQXWPNAY-UHFFFAOYSA-N
XLogP11.76
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.53
LogP ≤ 511.76
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-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione?
The IUPAC name of 4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione (CID 156518657) is 4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione is O=C1CC(=O)c2c(Oc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc(Oc4cccc5c4C(=O)OC5=O)c3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21.
What is the InChIKey of 4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione?
The InChIKey is LBQRVELQXWPNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H16F12O7/c40-36(41,42)19-7-16(8-20(13-19)37(43,44)45)17-11-29(56-27-5-1-3-23-25(52)15-26(53)32(23)27)31(18-9-21(38(46,47)48)14-22(10-18)39(49,50)51)30(12-17)57-28-6-2-4-24-33(28)35(55)58-34(24)54/h1-14H,15H2.
What are the key properties of 4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione?
4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione has a molecular weight of 824.53 g/mol, XLogP of 11.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-3-(1,3-dioxoinden-4-yl)oxyphenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 156518657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).