[3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate

C34H26N4O5 — CID 88760354

IUPAC[3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate
SMILESCc1cc(OC(=O)Oc2ccccc2)ccc1/N=N/c1ccc(/N=N/c2ccc(OC(=O)c3ccccc3)cc2C)cc1
InChIInChI=1S/C34H26N4O5/c1-23-21-29(41-33(39)25-9-5-3-6-10-25)17-19-31(23)37-35-26-13-15-27(16-14-26)36-38-32-20-18-30(22-24(32)2)43-34(40)42-28-11-7-4-8-12-28/h3-22H,1-2H3/b37-35+,38-36+
InChIKeyGFHUNZKAUOZTLC-ATXIYDNESA-N
MW570.61 g/mol
LogP9.93
Rot. Bonds8

About [3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate

[3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate (PubChem CID 88760354) has the molecular formula C34H26N4O5 and a molecular weight of 570.61 g/mol. Its IUPAC name is [3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate.

Molecular Properties

Compound Name[3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate
PubChem CID88760354
Molecular FormulaC34H26N4O5
Molecular Weight570.61 g/mol
Exact Mass570.19
IUPAC Name[3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate
SMILESCc1cc(OC(=O)Oc2ccccc2)ccc1/N=N/c1ccc(/N=N/c2ccc(OC(=O)c3ccccc3)cc2C)cc1
InChIInChI=1S/C34H26N4O5/c1-23-21-29(41-33(39)25-9-5-3-6-10-25)17-19-31(23)37-35-26-13-15-27(16-14-26)36-38-32-20-18-30(22-24(32)2)43-34(40)42-28-11-7-4-8-12-28/h3-22H,1-2H3/b37-35+,38-36+
InChIKeyGFHUNZKAUOZTLC-ATXIYDNESA-N
XLogP9.93
TPSA111.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 59.93
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-[(4-benzoyloxy-2-methylphenyl)diazenyl]phenyl]diazenyl]phenyl] 4-methoxy-2-methylbenzoate
CID 88760353
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate
CID 101055785
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate
CID 101055780
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
ethane;[4-[(4-methylphenyl)diazenyl]phenyl] 4-methylbenzoate
CID 145376493
(2-methyl-4-phenoxycarbonyloxyphenyl) phenyl carbonate
CID 102274575
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
CID 162200473
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
CID 174112636
CID 174112636

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate?
The IUPAC name of [3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate (CID 88760354) is [3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate.
What is the SMILES notation for [3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate?
The canonical SMILES for [3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate is Cc1cc(OC(=O)Oc2ccccc2)ccc1/N=N/c1ccc(/N=N/c2ccc(OC(=O)c3ccccc3)cc2C)cc1.
What is the InChIKey of [3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate?
The InChIKey is GFHUNZKAUOZTLC-ATXIYDNESA-N. The full InChI is InChI=1S/C34H26N4O5/c1-23-21-29(41-33(39)25-9-5-3-6-10-25)17-19-31(23)37-35-26-13-15-27(16-14-26)36-38-32-20-18-30(22-24(32)2)43-34(40)42-28-11-7-4-8-12-28/h3-22H,1-2H3/b37-35+,38-36+.
What are the key properties of [3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate?
[3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate has a molecular weight of 570.61 g/mol, XLogP of 9.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[[4-[(2-methyl-4-phenoxycarbonyloxyphenyl)diazenyl]phenyl]diazenyl]phenyl] benzoate is sourced from PubChem (CID 88760354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).