4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione

C86H80F2O23 — CID 160938000

IUPAC4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione
SMILESCC(C)(C)c1cc(F)c2c(c1)C(=O)OC2=O.CC(C)(C)c1cc(O)c2c(c1)C(=O)OC2=O.CC(C)(C)c1ccc(O)c2c1C(=O)OC2=O.CC(C)(C)c1ccc2c(F)cc3c(c2c1)C(=O)OC3=O.CC(C)(C)c1ccc2c(c1)C(=O)OC2=O.CC(C)(C)c1cccc2c1C(=O)OC2=O.Cc1ccc(C)c2c1C(=O)OC2=O
InChIInChI=1S/C16H13FO3.C12H11FO3.2C12H12O4.2C12H12O3.C10H8O3/c1-16(2,3)8-4-5-9-10(6-8)13-11(7-12(9)17)14(18)20-15(13)19;2*1-12(2,3)6-4-7-9(8(13)5-6)11(15)16-10(7)14;1-12(2,3)6-4-5-7(13)9-8(6)10(14)16-11(9)15;1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13;1-12(2,3)8-6-4-5-7-9(8)11(14)15-10(7)13;1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h4-7H,1-3H3;4-5H,1-3H3;2*4-5,13H,1-3H3;2*4-6H,1-3H3;3-4H,1-2H3
InChIKeySUCZUTDHDWERJK-UHFFFAOYSA-N
MW1519.56 g/mol
LogP16.22
Rot. Bonds

About 4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione

4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione (PubChem CID 160938000) has the molecular formula C86H80F2O23 and a molecular weight of 1519.56 g/mol. Its IUPAC name is 4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione
PubChem CID160938000
Molecular FormulaC86H80F2O23
Molecular Weight1519.56 g/mol
Exact Mass1518.51
IUPAC Name4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione
SMILESCC(C)(C)c1cc(F)c2c(c1)C(=O)OC2=O.CC(C)(C)c1cc(O)c2c(c1)C(=O)OC2=O.CC(C)(C)c1ccc(O)c2c1C(=O)OC2=O.CC(C)(C)c1ccc2c(F)cc3c(c2c1)C(=O)OC3=O.CC(C)(C)c1ccc2c(c1)C(=O)OC2=O.CC(C)(C)c1cccc2c1C(=O)OC2=O.Cc1ccc(C)c2c1C(=O)OC2=O
InChIInChI=1S/C16H13FO3.C12H11FO3.2C12H12O4.2C12H12O3.C10H8O3/c1-16(2,3)8-4-5-9-10(6-8)13-11(7-12(9)17)14(18)20-15(13)19;2*1-12(2,3)6-4-7-9(8(13)5-6)11(15)16-10(7)14;1-12(2,3)6-4-5-7(13)9-8(6)10(14)16-11(9)15;1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13;1-12(2,3)8-6-4-5-7-9(8)11(14)15-10(7)13;1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h4-7H,1-3H3;4-5H,1-3H3;2*4-5,13H,1-3H3;2*4-6H,1-3H3;3-4H,1-2H3
InChIKeySUCZUTDHDWERJK-UHFFFAOYSA-N
XLogP16.22
TPSA344.05 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001519.56
LogP ≤ 516.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

Acetyl acetate;4-[2-(2-carboxy-3-formyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbenzene;4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 157163422
2-(2-Carboxyphenyl)benzoic acid;4-(4-carboxyphenyl)benzoic acid;4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;2-hydroxy-3-phenylbenzoic acid;4-(4-hydroxyphenyl)phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-phenylbenzoic acid;(4-phenylphenyl)boronic acid
CID 158409473
Benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate
CID 158426928
2-Acetyl-5-[3-formyloxy-4-[5-methoxy-2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]oxycarbonylphenyl]benzoic acid;2,6-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)naphthalene-1,5-diol;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 158951487
5-[4-[Dihydroxy-[4-[(3-methylidene-1-oxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,4,5,7,8-hexone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 159767039
4,8-bis(ethenyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-[(E)-2-(1,3-dioxo-2-benzofuran-5-yl)ethenyl]-2-benzofuran-1,3-dione;4-ethenyl-6-(7-ethenyl-1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-ethenyl-6-[(6-ethenyl-1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-ethenyl-6-[(6-ethenyl-1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-ethenyl-6-[2-(6-ethenyl-1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;8-ethenylfuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;8-[(E)-2-phenylethenyl]furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;8-[(E)-prop-1-enyl]furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;(E)-3-(1,3,5,7-tetraoxofuro[3,4-f][2]benzofuran-8-yl)prop-2-enoic acid
CID 160509698
7-Hydroxy-8,8-dimethylphenaleno[1,2-c]furan-1,10-dione
CID 139181722
[3-Hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate
CID 54547825
3,3-Bis(4-hydroxyphenyl)-2-benzofuran-1-one;1-hydroxynaphthalene-2-carboxylic acid
CID 70422348
4-[4-(1,3-Dioxo-2-benzofuran-4-yl)phenoxy]-5-[2-[4-[4-(1,3-dioxo-2-benzofuran-4-yl)phenoxy]-1,3-dioxo-2-benzofuran-5-yl]propan-2-yl]-2-benzofuran-1,3-dione
CID 90748898
[6-[3-(1-Adamantyl)-4-hydroxyphenyl]naphthalen-2-yl]methyl 2-hydroxy-4-(5,5,8,8-tetramethyl-6,7-dihydroanthracen-2-yl)benzoate
CID 91420248
CID 138750079
CID 138750079

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione?
The IUPAC name of 4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione (CID 160938000) is 4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione?
The canonical SMILES for 4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione is CC(C)(C)c1cc(F)c2c(c1)C(=O)OC2=O.CC(C)(C)c1cc(O)c2c(c1)C(=O)OC2=O.CC(C)(C)c1ccc(O)c2c1C(=O)OC2=O.CC(C)(C)c1ccc2c(F)cc3c(c2c1)C(=O)OC3=O.CC(C)(C)c1ccc2c(c1)C(=O)OC2=O.CC(C)(C)c1cccc2c1C(=O)OC2=O.Cc1ccc(C)c2c1C(=O)OC2=O.
What is the InChIKey of 4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione?
The InChIKey is SUCZUTDHDWERJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3.C12H11FO3.2C12H12O4.2C12H12O3.C10H8O3/c1-16(2,3)8-4-5-9-10(6-8)13-11(7-12(9)17)14(18)20-15(13)19;2*1-12(2,3)6-4-7-9(8(13)5-6)11(15)16-10(7)14;1-12(2,3)6-4-5-7(13)9-8(6)10(14)16-11(9)15;1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13;1-12(2,3)8-6-4-5-7-9(8)11(14)15-10(7)13;1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h4-7H,1-3H3;4-5H,1-3H3;2*4-5,13H,1-3H3;2*4-6H,1-3H3;3-4H,1-2H3.
What are the key properties of 4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione?
4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione has a molecular weight of 1519.56 g/mol, XLogP of 16.22, 0 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-benzofuran-1,3-dione;5-tert-butyl-2-benzofuran-1,3-dione;8-tert-butyl-5-fluorobenzo[e][2]benzofuran-1,3-dione;6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione;4-tert-butyl-7-hydroxy-2-benzofuran-1,3-dione;6-tert-butyl-4-hydroxy-2-benzofuran-1,3-dione;4,7-dimethyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 160938000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).