bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate

C56H58O13 — CID 101087849

IUPACbis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate
SMILESCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCCCCCCCCOc4cc(C(=O)Oc5ccc(OC)cc5)ccc4C(=O)Oc4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H58O13/c1-4-63-45-24-32-48(33-25-45)66-53(57)40-15-17-41(18-16-40)54(58)67-49-34-26-46(27-35-49)64-37-13-11-9-7-5-6-8-10-12-14-38-65-52-39-42(55(59)68-47-28-20-43(61-2)21-29-47)19-36-51(52)56(60)69-50-30-22-44(62-3)23-31-50/h15-36,39H,4-14,37-38H2,1-3H3
InChIKeyKSLIMIAGXJOHAS-UHFFFAOYSA-N
MW939.07 g/mol
LogP12.34
Rot. Bonds27

About bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate

bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate (PubChem CID 101087849) has the molecular formula C56H58O13 and a molecular weight of 939.07 g/mol. Its IUPAC name is bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate
PubChem CID101087849
Molecular FormulaC56H58O13
Molecular Weight939.07 g/mol
Exact Mass938.39
IUPAC Namebis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate
SMILESCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCCCCCCCCOc4cc(C(=O)Oc5ccc(OC)cc5)ccc4C(=O)Oc4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H58O13/c1-4-63-45-24-32-48(33-25-45)66-53(57)40-15-17-41(18-16-40)54(58)67-49-34-26-46(27-35-49)64-37-13-11-9-7-5-6-8-10-12-14-38-65-52-39-42(55(59)68-47-28-20-43(61-2)21-29-47)19-36-51(52)56(60)69-50-30-22-44(62-3)23-31-50/h15-36,39H,4-14,37-38H2,1-3H3
InChIKeyKSLIMIAGXJOHAS-UHFFFAOYSA-N
XLogP12.34
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.07
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate
CID 101041157
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl] 2-(3-aminopropoxy)-4-pentoxybenzoate
CID 121446174
bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate
CID 100918018
(4-methoxycarbonylphenyl) 4-ethoxy-2-methoxybenzoate
CID 59169198
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate?
The IUPAC name of bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate (CID 101087849) is bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate is CCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCCCCCCCCCCOc4cc(C(=O)Oc5ccc(OC)cc5)ccc4C(=O)Oc4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate?
The InChIKey is KSLIMIAGXJOHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58O13/c1-4-63-45-24-32-48(33-25-45)66-53(57)40-15-17-41(18-16-40)54(58)67-49-34-26-46(27-35-49)64-37-13-11-9-7-5-6-8-10-12-14-38-65-52-39-42(55(59)68-47-28-20-43(61-2)21-29-47)19-36-51(52)56(60)69-50-30-22-44(62-3)23-31-50/h15-36,39H,4-14,37-38H2,1-3H3.
What are the key properties of bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate?
bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate has a molecular weight of 939.07 g/mol, XLogP of 12.34, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate is sourced from PubChem (CID 101087849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).