bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

C108H54O42S — CID 157130062

IUPACbis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESCC.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C31H20O8.C17H6O7.C16H6O8S.C16H6O7.C10H2O6.2C8H4O3.C2H6/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18;17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;2*9-7-5-3-1-2-4-6(5)8(10)11-7;1-2/h3-16H,1-2H3;1-6H;1-6H;1-6H;1-2H;2*1-4H;1-2H3
InChIKeyAIYRANQALCKCMV-UHFFFAOYSA-N
MW2055.64 g/mol
LogP13.51
Rot. Bonds12

About bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone

bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (PubChem CID 157130062) has the molecular formula C108H54O42S and a molecular weight of 2055.64 g/mol. Its IUPAC name is bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.

Molecular Properties

Compound Namebis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
PubChem CID157130062
Molecular FormulaC108H54O42S
Molecular Weight2055.64 g/mol
Exact Mass2054.18
IUPAC Namebis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
SMILESCC.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C31H20O8.C17H6O7.C16H6O8S.C16H6O7.C10H2O6.2C8H4O3.C2H6/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18;17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;2*9-7-5-3-1-2-4-6(5)8(10)11-7;1-2/h3-16H,1-2H3;1-6H;1-6H;1-6H;1-2H;2*1-4H;1-2H3
InChIKeyAIYRANQALCKCMV-UHFFFAOYSA-N
XLogP13.51
TPSA607.16 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds12
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002055.64
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone with MolForge

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Related Compounds

5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione
CID 158374539
5-(1,3-dioxo-2-benzofuran-5-carbonyl)-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 157170512
5-(1,3-dioxo-2-benzofuran-5-carbonyl)-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-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[3-(1,3-dioxoinden-5-yl)oxyphenoxy]-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 161062415
6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 155092283
5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione
CID 10874832
5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 20688254
4-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]benzoic acid
CID 90141113
5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione;5-[2-[5-[2-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione;5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione;5-[2-[5-[2-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione;5-[2-[4-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-2-(trifluoromethyl)phenyl]-3-methylphenyl]acetyl]-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]-2-benzofuran-1,3-dione
CID 158643366
[3-(aminomethyl)phenyl]methanamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 157302774
[4-[4-[2-[4-(4-benzoylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-phenylmethanone
CID 70475696
4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid
CID 142735073
7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone
CID 160853709

Frequently Asked Questions

What is the IUPAC name of bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The IUPAC name of bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone (CID 157130062) is bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone.
What is the SMILES notation for bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The canonical SMILES for bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is CC.CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(S(=O)(=O)c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2ccccc21.O=C1OC(=O)c2ccccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12.
What is the InChIKey of bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
The InChIKey is AIYRANQALCKCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O8.C17H6O7.C16H6O8S.C16H6O7.C10H2O6.2C8H4O3.C2H6/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18;17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;2*9-7-5-3-1-2-4-6(5)8(10)11-7;1-2/h3-16H,1-2H3;1-6H;1-6H;1-6H;1-2H;2*1-4H;1-2H3.
What are the key properties of bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone?
bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone has a molecular weight of 2055.64 g/mol, XLogP of 13.51, 12 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-benzofuran-1,3-dione);5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-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-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone is sourced from PubChem (CID 157130062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).