bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate

C33H24N4O5 — CID 175261100

IUPACbis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate
SMILESCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccccc3)cc2)cc1C(=O)Oc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C33H24N4O5/c1-40-31-21-12-23(32(38)41-28-17-13-26(14-18-28)36-34-24-8-4-2-5-9-24)22-30(31)33(39)42-29-19-15-27(16-20-29)37-35-25-10-6-3-7-11-25/h2-22H,1H3/b36-34+,37-35+
InChIKeyFYTKELVKJFVFIZ-VHJMTFITSA-N
MW556.58 g/mol
LogP8.96
Rot. Bonds9

About bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate

bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate (PubChem CID 175261100) has the molecular formula C33H24N4O5 and a molecular weight of 556.58 g/mol. Its IUPAC name is bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate
PubChem CID175261100
Molecular FormulaC33H24N4O5
Molecular Weight556.58 g/mol
Exact Mass556.17
IUPAC Namebis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate
SMILESCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccccc3)cc2)cc1C(=O)Oc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C33H24N4O5/c1-40-31-21-12-23(32(38)41-28-17-13-26(14-18-28)36-34-24-8-4-2-5-9-24)22-30(31)33(39)42-29-19-15-27(16-20-29)37-35-25-10-6-3-7-11-25/h2-22H,1H3/b36-34+,37-35+
InChIKeyFYTKELVKJFVFIZ-VHJMTFITSA-N
XLogP8.96
TPSA111.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 71516815
bis[4-(3-oxobutanoyl)phenyl] 4-methoxybenzene-1,3-dicarboxylate
CID 141301594
(4-benzoylphenyl) 2-methoxybenzoate
CID 1234638
ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate
CID 145376493
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate
CID 101041157
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate
CID 20721751
[2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate
CID 88760353
[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
(4-phenyldiazenylphenyl) 2,5-dibromothiophene-3-carboxylate
CID 102471987

Frequently Asked Questions

What is the IUPAC name of bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate?
The IUPAC name of bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate (CID 175261100) is bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate is COc1ccc(C(=O)Oc2ccc(/N=N/c3ccccc3)cc2)cc1C(=O)Oc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate?
The InChIKey is FYTKELVKJFVFIZ-VHJMTFITSA-N. The full InChI is InChI=1S/C33H24N4O5/c1-40-31-21-12-23(32(38)41-28-17-13-26(14-18-28)36-34-24-8-4-2-5-9-24)22-30(31)33(39)42-29-19-15-27(16-20-29)37-35-25-10-6-3-7-11-25/h2-22H,1H3/b36-34+,37-35+.
What are the key properties of bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate?
bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate has a molecular weight of 556.58 g/mol, XLogP of 8.96, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-phenyldiazenylphenyl) 4-methoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 175261100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).