bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate

C54H58N2O8 — CID 101041157

IUPACbis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate
SMILESCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCC)cc3)c(OCCCCCCCCCCCCOc3ccc(/N=N/c4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIInChI=1S/C54H58N2O8/c1-3-59-46-29-33-49(34-30-46)63-53(57)43-22-37-51(54(58)64-50-35-31-47(32-36-50)60-4-2)52(40-43)62-39-17-12-10-8-6-5-7-9-11-16-38-61-48-27-25-45(26-28-48)56-55-44-23-20-42(21-24-44)41-18-14-13-15-19-41/h13-15,18-37,40H,3-12,16-17,38-39H2,1-2H3/b56-55+
InChIKeyIOHZROMYQPOQRC-WCNVQLFYSA-N
MW863.06 g/mol
LogP14.36
Rot. Bonds26

About bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate

bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate (PubChem CID 101041157) has the molecular formula C54H58N2O8 and a molecular weight of 863.06 g/mol. Its IUPAC name is bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate
PubChem CID101041157
Molecular FormulaC54H58N2O8
Molecular Weight863.06 g/mol
Exact Mass862.42
IUPAC Namebis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate
SMILESCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCC)cc3)c(OCCCCCCCCCCCCOc3ccc(/N=N/c4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIInChI=1S/C54H58N2O8/c1-3-59-46-29-33-49(34-30-46)63-53(57)43-22-37-51(54(58)64-50-35-31-47(32-36-50)60-4-2)52(40-43)62-39-17-12-10-8-6-5-7-9-11-16-38-61-48-27-25-45(26-28-48)56-55-44-23-20-42(21-24-44)41-18-14-13-15-19-41/h13-15,18-37,40H,3-12,16-17,38-39H2,1-2H3/b56-55+
InChIKeyIOHZROMYQPOQRC-WCNVQLFYSA-N
XLogP14.36
TPSA114.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.06
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate
CID 101087849
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
phenyl 4-[(4-pent-4-enoxyphenyl)diazenyl]benzoate
CID 132515552
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
bis(4-iodophenyl) 2-[10-[2,5-bis[(4-iodophenoxy)carbonyl]phenoxy]decoxy]benzene-1,4-dicarboxylate
CID 100918018
(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
CID 102265286

Frequently Asked Questions

What is the IUPAC name of bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate?
The IUPAC name of bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate (CID 101041157) is bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate is CCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCC)cc3)c(OCCCCCCCCCCCCOc3ccc(/N=N/c4ccc(-c5ccccc5)cc4)cc3)c2)cc1.
What is the InChIKey of bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate?
The InChIKey is IOHZROMYQPOQRC-WCNVQLFYSA-N. The full InChI is InChI=1S/C54H58N2O8/c1-3-59-46-29-33-49(34-30-46)63-53(57)43-22-37-51(54(58)64-50-35-31-47(32-36-50)60-4-2)52(40-43)62-39-17-12-10-8-6-5-7-9-11-16-38-61-48-27-25-45(26-28-48)56-55-44-23-20-42(21-24-44)41-18-14-13-15-19-41/h13-15,18-37,40H,3-12,16-17,38-39H2,1-2H3/b56-55+.
What are the key properties of bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate?
bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate has a molecular weight of 863.06 g/mol, XLogP of 14.36, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate is sourced from PubChem (CID 101041157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).