[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

C48H24O12 — CID 137458150

IUPAC[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
SMILESO=C(Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)OCc2ccc(C#Cc3ccc(C#Cc4ccccc4)cc3)cc2)c1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C48H24O12/c49-42(33-18-21-36-38(24-33)47(54)59-45(36)52)57-35-20-23-41(58-43(50)34-19-22-37-39(25-34)48(55)60-46(37)53)40(26-35)44(51)56-27-32-16-14-31(15-17-32)13-12-30-10-8-29(9-11-30)7-6-28-4-2-1-3-5-28/h1-5,8-11,14-26H,27H2
InChIKeyDBPUBPWDTFOQGH-UHFFFAOYSA-N
MW792.71 g/mol
LogP6.90
Rot. Bonds7

About [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

[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 (PubChem CID 137458150) has the molecular formula C48H24O12 and a molecular weight of 792.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID137458150
Molecular FormulaC48H24O12
Molecular Weight792.71 g/mol
Exact Mass792.13
IUPAC Name[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
SMILESO=C(Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)OCc2ccc(C#Cc3ccc(C#Cc4ccccc4)cc3)cc2)c1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C48H24O12/c49-42(33-18-21-36-38(24-33)47(54)59-45(36)52)57-35-20-23-41(58-43(50)34-19-22-37-39(25-34)48(55)60-46(37)53)40(26-35)44(51)56-27-32-16-14-31(15-17-32)13-12-30-10-8-29(9-11-30)7-6-28-4-2-1-3-5-28/h1-5,8-11,14-26H,27H2
InChIKeyDBPUBPWDTFOQGH-UHFFFAOYSA-N
XLogP6.90
TPSA165.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.71
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

[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
[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
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
[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-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 140945683
[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 162505278
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)OC3=O)c(C(=O)OCc2ccc(C#Cc3ccc(C#Cc4ccccc4)cc3)cc2)c1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of [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?
The InChIKey is DBPUBPWDTFOQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24O12/c49-42(33-18-21-36-38(24-33)47(54)59-45(36)52)57-35-20-23-41(58-43(50)34-19-22-37-39(25-34)48(55)60-46(37)53)40(26-35)44(51)56-27-32-16-14-31(15-17-32)13-12-30-10-8-29(9-11-30)7-6-28-4-2-1-3-5-28/h1-5,8-11,14-26H,27H2.
What are the key properties of [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?
[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 has a molecular weight of 792.71 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 137458150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).