(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate

C28H32N2O3 — CID 102265286

IUPAC(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccccc3)cc2C)cc1
InChIInChI=1S/C28H32N2O3/c1-3-4-5-6-7-11-20-32-26-17-14-23(15-18-26)28(31)33-27-19-16-25(21-22(27)2)30-29-24-12-9-8-10-13-24/h8-10,12-19,21H,3-7,11,20H2,1-2H3/b30-29+
InChIKeyJEUXOMWLQPGAKR-QVIHXGFCSA-N
MW444.58 g/mol
LogP8.37
Rot. Bonds12

About (2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate

(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate (PubChem CID 102265286) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate.

Molecular Properties

Compound Name(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
PubChem CID102265286
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccccc3)cc2C)cc1
InChIInChI=1S/C28H32N2O3/c1-3-4-5-6-7-11-20-32-26-17-14-23(15-18-26)28(31)33-27-19-16-25(21-22(27)2)30-29-24-12-9-8-10-13-24/h8-10,12-19,21H,3-7,11,20H2,1-2H3/b30-29+
InChIKeyJEUXOMWLQPGAKR-QVIHXGFCSA-N
XLogP8.37
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
CID 101055798
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-[[4-(4-octoxy-7-oxocyclohepta-1,3,5-trien-1-yl)oxycarbonylphenyl]diazenyl]benzoate
CID 102212815
[4-bromo-3-[4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-dodecoxy-3-methylphenyl)diazenyl]benzoate
CID 102341638
[2-fluoro-4-[(2-fluorophenyl)diazenyl]phenyl] 4-[(4-decoxyphenyl)diazenyl]benzoate
CID 132552787
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate?
The IUPAC name of (2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate (CID 102265286) is (2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate.
What is the SMILES notation for (2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate?
The canonical SMILES for (2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccccc3)cc2C)cc1.
What is the InChIKey of (2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate?
The InChIKey is JEUXOMWLQPGAKR-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-3-4-5-6-7-11-20-32-26-17-14-23(15-18-26)28(31)33-27-19-16-25(21-22(27)2)30-29-24-12-9-8-10-13-24/h8-10,12-19,21H,3-7,11,20H2,1-2H3/b30-29+.
What are the key properties of (2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate?
(2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate has a molecular weight of 444.58 g/mol, XLogP of 8.37, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-phenyldiazenylphenyl) 4-octoxybenzoate is sourced from PubChem (CID 102265286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).