[3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate

C144H102O27 — CID 91046570

IUPAC[3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate
SMILESCOc1cc2ccccc2cc1C(=O)Oc1cc(OC(=O)c2cc3ccccc3cc2OC)cc(OC(=O)c2cc3ccccc3cc2OC)c1.COc1ccc(-c2ccccc2)cc1C(=O)Oc1cc(OC(=O)c2cc(-c3ccccc3)ccc2OC)cc(OC(=O)c2cc(-c3ccccc3)ccc2OC)c1.COc1ccc(C#Cc2ccccc2)cc1C(=O)Oc1cc(OC(=O)c2cc(C#Cc3ccccc3)ccc2OC)cc(OC(=O)c2cc(C#Cc3ccccc3)ccc2OC)c1
InChIInChI=1S/C54H36O9.C48H36O9.C42H30O9/c1-58-49-28-25-40(22-19-37-13-7-4-8-14-37)31-46(49)52(55)61-43-34-44(62-53(56)47-32-41(26-29-50(47)59-2)23-20-38-15-9-5-10-16-38)36-45(35-43)63-54(57)48-33-42(27-30-51(48)60-3)24-21-39-17-11-6-12-18-39;1-52-43-22-19-34(31-13-7-4-8-14-31)25-40(43)46(49)55-37-28-38(56-47(50)41-26-35(20-23-44(41)53-2)32-15-9-5-10-16-32)30-39(29-37)57-48(51)42-27-36(21-24-45(42)54-3)33-17-11-6-12-18-33;1-46-37-19-28-13-7-4-10-25(28)16-34(37)40(43)49-31-22-32(50-41(44)35-17-26-11-5-8-14-29(26)20-38(35)47-2)24-33(23-31)51-42(45)36-18-27-12-6-9-15-30(27)21-39(36)48-3/h4-18,25-36H,1-3H3;4-30H,1-3H3;4-24H,1-3H3
InChIKeyWDCUYPWMTMNFAG-UHFFFAOYSA-N
MW2264.37 g/mol
LogP28.77
Rot. Bonds30

About [3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate

[3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate (PubChem CID 91046570) has the molecular formula C144H102O27 and a molecular weight of 2264.37 g/mol. Its IUPAC name is [3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Name[3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate
PubChem CID91046570
Molecular FormulaC144H102O27
Molecular Weight2264.37 g/mol
Exact Mass2262.66
IUPAC Name[3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate
SMILESCOc1cc2ccccc2cc1C(=O)Oc1cc(OC(=O)c2cc3ccccc3cc2OC)cc(OC(=O)c2cc3ccccc3cc2OC)c1.COc1ccc(-c2ccccc2)cc1C(=O)Oc1cc(OC(=O)c2cc(-c3ccccc3)ccc2OC)cc(OC(=O)c2cc(-c3ccccc3)ccc2OC)c1.COc1ccc(C#Cc2ccccc2)cc1C(=O)Oc1cc(OC(=O)c2cc(C#Cc3ccccc3)ccc2OC)cc(OC(=O)c2cc(C#Cc3ccccc3)ccc2OC)c1
InChIInChI=1S/C54H36O9.C48H36O9.C42H30O9/c1-58-49-28-25-40(22-19-37-13-7-4-8-14-37)31-46(49)52(55)61-43-34-44(62-53(56)47-32-41(26-29-50(47)59-2)23-20-38-15-9-5-10-16-38)36-45(35-43)63-54(57)48-33-42(27-30-51(48)60-3)24-21-39-17-11-6-12-18-39;1-52-43-22-19-34(31-13-7-4-8-14-31)25-40(43)46(49)55-37-28-38(56-47(50)41-26-35(20-23-44(41)53-2)32-15-9-5-10-16-32)30-39(29-37)57-48(51)42-27-36(21-24-45(42)54-3)33-17-11-6-12-18-33;1-46-37-19-28-13-7-4-10-25(28)16-34(37)40(43)49-31-22-32(50-41(44)35-17-26-11-5-8-14-29(26)20-38(35)47-2)24-33(23-31)51-42(45)36-18-27-12-6-9-15-30(27)21-39(36)48-3/h4-18,25-36H,1-3H3;4-30H,1-3H3;4-24H,1-3H3
InChIKeyWDCUYPWMTMNFAG-UHFFFAOYSA-N
XLogP28.77
TPSA319.77 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002264.37
LogP ≤ 528.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate?
The IUPAC name of [3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate (CID 91046570) is [3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate.
What is the SMILES notation for [3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate?
The canonical SMILES for [3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate is COc1cc2ccccc2cc1C(=O)Oc1cc(OC(=O)c2cc3ccccc3cc2OC)cc(OC(=O)c2cc3ccccc3cc2OC)c1.COc1ccc(-c2ccccc2)cc1C(=O)Oc1cc(OC(=O)c2cc(-c3ccccc3)ccc2OC)cc(OC(=O)c2cc(-c3ccccc3)ccc2OC)c1.COc1ccc(C#Cc2ccccc2)cc1C(=O)Oc1cc(OC(=O)c2cc(C#Cc3ccccc3)ccc2OC)cc(OC(=O)c2cc(C#Cc3ccccc3)ccc2OC)c1.
What is the InChIKey of [3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate?
The InChIKey is WDCUYPWMTMNFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36O9.C48H36O9.C42H30O9/c1-58-49-28-25-40(22-19-37-13-7-4-8-14-37)31-46(49)52(55)61-43-34-44(62-53(56)47-32-41(26-29-50(47)59-2)23-20-38-15-9-5-10-16-38)36-45(35-43)63-54(57)48-33-42(27-30-51(48)60-3)24-21-39-17-11-6-12-18-39;1-52-43-22-19-34(31-13-7-4-8-14-31)25-40(43)46(49)55-37-28-38(56-47(50)41-26-35(20-23-44(41)53-2)32-15-9-5-10-16-32)30-39(29-37)57-48(51)42-27-36(21-24-45(42)54-3)33-17-11-6-12-18-33;1-46-37-19-28-13-7-4-10-25(28)16-34(37)40(43)49-31-22-32(50-41(44)35-17-26-11-5-8-14-29(26)20-38(35)47-2)24-33(23-31)51-42(45)36-18-27-12-6-9-15-30(27)21-39(36)48-3/h4-18,25-36H,1-3H3;4-30H,1-3H3;4-24H,1-3H3.
What are the key properties of [3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate?
[3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate has a molecular weight of 2264.37 g/mol, XLogP of 28.77, 30 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate is sourced from PubChem (CID 91046570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).