[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate

C29H34N2O4 — CID 102055157

IUPAC[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC)cc3)c(C)c2)cc1
InChIInChI=1S/C29H34N2O4/c1-4-5-6-7-8-9-20-34-26-14-10-23(11-15-26)29(32)35-27-18-19-28(22(2)21-27)31-30-24-12-16-25(33-3)17-13-24/h10-19,21H,4-9,20H2,1-3H3/b31-30+
InChIKeyGDUVIJZALNCEGR-NVQSTNCTSA-N
MW474.60 g/mol
LogP8.38
Rot. Bonds13

About [4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate

[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate (PubChem CID 102055157) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
PubChem CID102055157
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC)cc3)c(C)c2)cc1
InChIInChI=1S/C29H34N2O4/c1-4-5-6-7-8-9-20-34-26-14-10-23(11-15-26)29(32)35-27-18-19-28(22(2)21-27)31-30-24-12-16-25(33-3)17-13-24/h10-19,21H,4-9,20H2,1-3H3/b31-30+
InChIKeyGDUVIJZALNCEGR-NVQSTNCTSA-N
XLogP8.38
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-undecoxybenzoate
CID 101055780
[3-(4-butoxybenzoyl)oxy-4-[(4-dodecoxyphenyl)diazenyl]phenyl] 4-butoxybenzoate
CID 102521128
[3-(4-hexoxybenzoyl)oxy-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101111452
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
[3-chloro-4-[(4-fluorophenyl)diazenyl]phenyl] 4-octoxybenzoate
CID 102345235
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
[3-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-methoxybenzoate
CID 101055785

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate?
The IUPAC name of [4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate (CID 102055157) is [4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC)cc3)c(C)c2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate?
The InChIKey is GDUVIJZALNCEGR-NVQSTNCTSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-4-5-6-7-8-9-20-34-26-14-10-23(11-15-26)29(32)35-27-18-19-28(22(2)21-27)31-30-24-12-16-25(33-3)17-13-24/h10-19,21H,4-9,20H2,1-3H3/b31-30+.
What are the key properties of [4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate?
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate has a molecular weight of 474.60 g/mol, XLogP of 8.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate is sourced from PubChem (CID 102055157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).