[4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate

C28H33N3O3 — CID 101147347

IUPAC[4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate
SMILESCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3cccnc3)cc2)cc1
InChIInChI=1S/C28H33N3O3/c1-2-3-4-5-6-7-8-9-21-33-26-16-12-24(13-17-26)30-31-25-14-18-27(19-15-25)34-28(32)23-11-10-20-29-22-23/h10-20,22H,2-9,21H2,1H3/b31-30+
InChIKeyZTJYZNOLRDCROQ-NVQSTNCTSA-N
MW459.59 g/mol
LogP8.24
Rot. Bonds14

About [4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate

[4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate (PubChem CID 101147347) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is [4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate
PubChem CID101147347
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name[4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate
SMILESCCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3cccnc3)cc2)cc1
InChIInChI=1S/C28H33N3O3/c1-2-3-4-5-6-7-8-9-21-33-26-16-12-24(13-17-26)30-31-25-14-18-27(19-15-25)34-28(32)23-11-10-20-29-22-23/h10-20,22H,2-9,21H2,1H3/b31-30+
InChIKeyZTJYZNOLRDCROQ-NVQSTNCTSA-N
XLogP8.24
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 58.24
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

[4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate
CID 101101759
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
CID 100997085
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
(3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 122213967

Frequently Asked Questions

What is the IUPAC name of [4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate (CID 101147347) is [4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate is CCCCCCCCCCOc1ccc(/N=N/c2ccc(OC(=O)c3cccnc3)cc2)cc1.
What is the InChIKey of [4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate?
The InChIKey is ZTJYZNOLRDCROQ-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-2-3-4-5-6-7-8-9-21-33-26-16-12-24(13-17-26)30-31-25-14-18-27(19-15-25)34-28(32)23-11-10-20-29-22-23/h10-20,22H,2-9,21H2,1H3/b31-30+.
What are the key properties of [4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate?
[4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 8.24, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-decoxyphenyl)diazenyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 101147347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).