5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione

C33H14F10O8 — CID 142195910

IUPAC5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(OC(F)(F)c3ccc(C(c4ccc(C(F)(F)Oc5ccc6c(c5)C(=O)OC6=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc21
InChIInChI=1S/C33H14F10O8/c34-30(35,50-19-9-11-21-23(13-19)27(46)48-25(21)44)17-5-1-15(2-6-17)29(32(38,39)40,33(41,42)43)16-3-7-18(8-4-16)31(36,37)51-20-10-12-22-24(14-20)28(47)49-26(22)45/h1-14H
InChIKeyHQRDNIJSECYORU-UHFFFAOYSA-N
MW728.45 g/mol
LogP7.98
Rot. Bonds8

About 5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione

5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione (PubChem CID 142195910) has the molecular formula C33H14F10O8 and a molecular weight of 728.45 g/mol. Its IUPAC name is 5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione
PubChem CID142195910
Molecular FormulaC33H14F10O8
Molecular Weight728.45 g/mol
Exact Mass728.05
IUPAC Name5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(OC(F)(F)c3ccc(C(c4ccc(C(F)(F)Oc5ccc6c(c5)C(=O)OC6=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc21
InChIInChI=1S/C33H14F10O8/c34-30(35,50-19-9-11-21-23(13-19)27(46)48-25(21)44)17-5-1-15(2-6-17)29(32(38,39)40,33(41,42)43)16-3-7-18(8-4-16)31(36,37)51-20-10-12-22-24(14-20)28(47)49-26(22)45/h1-14H
InChIKeyHQRDNIJSECYORU-UHFFFAOYSA-N
XLogP7.98
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.45
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione with MolForge

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Related Compounds

2,2-Bis(4-(3,4-dicarboxyphenoxy)phenyl)propane dianhydride
CID 94483
4,4'-Oxydiphthalic anhydride
CID 74574
1,2-Benzenedicarboxylic acid, 4,4'-((1-methylethylidene)bis(4,1-phenyleneoxy))bis-
CID 169998
1,2-Benzenedicarboxylic acid, 4,4'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis-
CID 117748
6-[[4-(trifluoromethyl)phenyl]methoxy]-3H-2-benzofuran-1-one
CID 71559779
1,3-Isobenzofurandione, 5,5'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis-
CID 117749
1,3-Isobenzofurandione, 5,5'-[thiobis(4,1-phenyleneoxy)]bis-
CID 57810725
4,4'-[[1,1'-Biphenyl]-4,4'-diylbis(oxy)]di(2-benzofuran-1,3-dione)
CID 71365266
5-[[4-(trifluoromethyl)phenyl]methoxy]-3H-2-benzofuran-1-one
CID 134149702
4,4'-(1,4-Phenylenedioxy)bisphthalic Anhydride
CID 14549436
Bis[4-(3,4-dicarboxyphenoxy)phenyl] hexafluoropropane
CID 22023775
4,4'-(Hexafluoroisopropylidene)bis(4,1-phenyleneoxy)dibenzoic acid
CID 22467828

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione (CID 142195910) is 5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(OC(F)(F)c3ccc(C(c4ccc(C(F)(F)Oc5ccc6c(c5)C(=O)OC6=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc21.
What is the InChIKey of 5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione?
The InChIKey is HQRDNIJSECYORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H14F10O8/c34-30(35,50-19-9-11-21-23(13-19)27(46)48-25(21)44)17-5-1-15(2-6-17)29(32(38,39)40,33(41,42)43)16-3-7-18(8-4-16)31(36,37)51-20-10-12-22-24(14-20)28(47)49-26(22)45/h1-14H.
What are the key properties of 5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione?
5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione has a molecular weight of 728.45 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy-difluoromethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-difluoromethoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 142195910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).