prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate

C28H36N2O3 — CID 86244985

IUPACprop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
SMILESC#CCOC(=O)c1ccc(/N=N/c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C28H36N2O3/c1-3-5-6-7-8-9-10-11-12-13-23-32-27-20-18-26(19-21-27)30-29-25-16-14-24(15-17-25)28(31)33-22-4-2/h2,14-21H,3,5-13,22-23H2,1H3/b30-29+
InChIKeyFANIGJBTVODKHX-QVIHXGFCSA-N
MW448.61 g/mol
LogP8.19
Rot. Bonds16

About prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate

prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate (PubChem CID 86244985) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
PubChem CID86244985
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Nameprop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
SMILESC#CCOC(=O)c1ccc(/N=N/c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C28H36N2O3/c1-3-5-6-7-8-9-10-11-12-13-23-32-27-20-18-26(19-21-27)30-29-25-16-14-24(15-17-25)28(31)33-22-4-2/h2,14-21H,3,5-13,22-23H2,1H3/b30-29+
InChIKeyFANIGJBTVODKHX-QVIHXGFCSA-N
XLogP8.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 58.19
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium
CID 101028822
pentyl 4-[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]diazenyl]benzoate
CID 102100257
but-3-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939054
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 101367383
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
bis(4-heptoxyphenyl)diazene
CID 13087198

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate?
The IUPAC name of prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate (CID 86244985) is prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate?
The canonical SMILES for prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate is C#CCOC(=O)c1ccc(/N=N/c2ccc(OCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate?
The InChIKey is FANIGJBTVODKHX-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-3-5-6-7-8-9-10-11-12-13-23-32-27-20-18-26(19-21-27)30-29-25-16-14-24(15-17-25)28(31)33-22-4-2/h2,14-21H,3,5-13,22-23H2,1H3/b30-29+.
What are the key properties of prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate?
prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate has a molecular weight of 448.61 g/mol, XLogP of 8.19, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 86244985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).