[4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate

C52H38O14 — CID 58282521

IUPAC[4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate
SMILESC#COc1cc(OC#C)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cc(OCC)c(OCC)cc6OCC)cc5)cc4)cc3)cc2)cc1OC#C
InChIInChI=1S/C52H38O14/c1-7-57-43-31-47(61-11-5)45(59-9-3)29-41(43)51(55)65-39-25-17-35(18-26-39)49(53)63-37-21-13-33(14-22-37)34-15-23-38(24-16-34)64-50(54)36-19-27-40(28-20-36)66-52(56)42-30-46(60-10-4)48(62-12-6)32-44(42)58-8-2/h1,3,5,13-32H,8,10,12H2,2,4,6H3
InChIKeyHHKLUERQPOZKBC-UHFFFAOYSA-N
MW886.86 g/mol
LogP9.34
Rot. Bonds18

About [4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate

[4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate (PubChem CID 58282521) has the molecular formula C52H38O14 and a molecular weight of 886.86 g/mol. Its IUPAC name is [4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate
PubChem CID58282521
Molecular FormulaC52H38O14
Molecular Weight886.86 g/mol
Exact Mass886.23
IUPAC Name[4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate
SMILESC#COc1cc(OC#C)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cc(OCC)c(OCC)cc6OCC)cc5)cc4)cc3)cc2)cc1OC#C
InChIInChI=1S/C52H38O14/c1-7-57-43-31-47(61-11-5)45(59-9-3)29-41(43)51(55)65-39-25-17-35(18-26-39)49(53)63-37-21-13-33(14-22-37)34-15-23-38(24-16-34)64-50(54)36-19-27-40(28-20-36)66-52(56)42-30-46(60-10-4)48(62-12-6)32-44(42)58-8-2/h1,3,5,13-32H,8,10,12H2,2,4,6H3
InChIKeyHHKLUERQPOZKBC-UHFFFAOYSA-N
XLogP9.34
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.86
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate with MolForge

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Related Compounds

methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
[4-[4-[4-[4-[2,4,5-tri(propan-2-yloxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-tri(propan-2-yloxy)benzoate
CID 59768991
[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
methyl 5-[4-[4-(4-butoxyphenyl)benzoyl]oxybenzoyl]oxy-2-ethoxybenzoate
CID 89354017
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
CID 8764026
[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate
CID 102093369
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
bis((4-but-3-ynyl-2-fluorophenyl) 4-(4-methylphenyl)benzoate);[4-(4-methylphenyl)phenyl] 4-but-3-ynyl-2-fluorobenzoate
CID 90964209
(4-methoxycarbonylphenyl) 4-ethoxy-2-methoxybenzoate
CID 59169198

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate?
The IUPAC name of [4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate (CID 58282521) is [4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate.
What is the SMILES notation for [4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate?
The canonical SMILES for [4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate is C#COc1cc(OC#C)c(C(=O)Oc2ccc(C(=O)Oc3ccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6cc(OCC)c(OCC)cc6OCC)cc5)cc4)cc3)cc2)cc1OC#C.
What is the InChIKey of [4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate?
The InChIKey is HHKLUERQPOZKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38O14/c1-7-57-43-31-47(61-11-5)45(59-9-3)29-41(43)51(55)65-39-25-17-35(18-26-39)49(53)63-37-21-13-33(14-22-37)34-15-23-38(24-16-34)64-50(54)36-19-27-40(28-20-36)66-52(56)42-30-46(60-10-4)48(62-12-6)32-44(42)58-8-2/h1,3,5,13-32H,8,10,12H2,2,4,6H3.
What are the key properties of [4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate?
[4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate has a molecular weight of 886.86 g/mol, XLogP of 9.34, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(2,4,5-triethynoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-triethoxybenzoate is sourced from PubChem (CID 58282521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).