[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C86H45NO27 — CID 160974323

IUPAC[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Nc1ccccc1)c1ccc(COC(=O)c2cc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)ccc2OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1.O=C(Oc1ccc(C#Cc2ccccc2)cc1)c1ccc(COC(=O)c2cc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)ccc2OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1
InChIInChI=1S/C47H24O14.C39H21NO13/c48-40(57-32-16-10-27(11-17-32)7-6-26-4-2-1-3-5-26)29-12-8-28(9-13-29)25-56-43(51)38-24-33(58-41(49)30-14-19-34-36(22-30)46(54)60-44(34)52)18-21-39(38)59-42(50)31-15-20-35-37(23-31)47(55)61-45(35)53;41-32(40-24-4-2-1-3-5-24)21-8-6-20(7-9-21)19-49-35(44)30-18-25(50-33(42)22-10-13-26-28(16-22)38(47)52-36(26)45)12-15-31(30)51-34(43)23-11-14-27-29(17-23)39(48)53-37(27)46/h1-5,8-24H,25H2;1-18H,19H2,(H,40,41)
InChIKeySYQVSIZKSDICDA-UHFFFAOYSA-N
MW1524.29 g/mol
LogP12.08
Rot. Bonds18

About [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 160974323) has the molecular formula C86H45NO27 and a molecular weight of 1524.29 g/mol. Its IUPAC name is [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID160974323
Molecular FormulaC86H45NO27
Molecular Weight1524.29 g/mol
Exact Mass1523.22
IUPAC Name[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Nc1ccccc1)c1ccc(COC(=O)c2cc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)ccc2OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1.O=C(Oc1ccc(C#Cc2ccccc2)cc1)c1ccc(COC(=O)c2cc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)ccc2OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1
InChIInChI=1S/C47H24O14.C39H21NO13/c48-40(57-32-16-10-27(11-17-32)7-6-26-4-2-1-3-5-26)29-12-8-28(9-13-29)25-56-43(51)38-24-33(58-41(49)30-14-19-34-36(22-30)46(54)60-44(34)52)18-21-39(38)59-42(50)31-15-20-35-37(23-31)47(55)61-45(35)53;41-32(40-24-4-2-1-3-5-24)21-8-6-20(7-9-21)19-49-35(44)30-18-25(50-33(42)22-10-13-26-28(16-22)38(47)52-36(26)45)12-15-31(30)51-34(43)23-11-14-27-29(17-23)39(48)53-37(27)46/h1-5,8-24H,25H2;1-18H,19H2,(H,40,41)
InChIKeySYQVSIZKSDICDA-UHFFFAOYSA-N
XLogP12.08
TPSA386.68 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.29
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate with MolForge

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Related Compounds

[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 137458150
[4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 146523444
[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 175183383
benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate
CID 58309228
benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
CID 58309147
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 140945683
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
(4-benzamidophenyl) 4-carbamoylbenzoate
CID 35623223
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
3-(4-carbonochloridoylphenoxy)propyl prop-2-enoate;2,5-dihydroxy-N-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]benzamide;[3-[[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]carbamoyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158745375

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 160974323) is [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is O=C(Nc1ccccc1)c1ccc(COC(=O)c2cc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)ccc2OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1.O=C(Oc1ccc(C#Cc2ccccc2)cc1)c1ccc(COC(=O)c2cc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)ccc2OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1.
What is the InChIKey of [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is SYQVSIZKSDICDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H24O14.C39H21NO13/c48-40(57-32-16-10-27(11-17-32)7-6-26-4-2-1-3-5-26)29-12-8-28(9-13-29)25-56-43(51)38-24-33(58-41(49)30-14-19-34-36(22-30)46(54)60-44(34)52)18-21-39(38)59-42(50)31-15-20-35-37(23-31)47(55)61-45(35)53;41-32(40-24-4-2-1-3-5-24)21-8-6-20(7-9-21)19-49-35(44)30-18-25(50-33(42)22-10-13-26-28(16-22)38(47)52-36(26)45)12-15-31(30)51-34(43)23-11-14-27-29(17-23)39(48)53-37(27)46/h1-5,8-24H,25H2;1-18H,19H2,(H,40,41).
What are the key properties of [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 1524.29 g/mol, XLogP of 12.08, 18 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 160974323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).