12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate

C27H36N2O3 — CID 141194405

IUPAC12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccccc1/N=N/c1ccccc1
InChIInChI=1S/C27H36N2O3/c1-2-27(30)32-23-17-10-8-6-4-3-5-7-9-16-22-31-26-21-15-14-20-25(26)29-28-24-18-12-11-13-19-24/h2,11-15,18-21H,1,3-10,16-17,22-23H2/b29-28+
InChIKeyLRRWJVAMFWYDKQ-ZQHSETAFSA-N
MW436.60 g/mol
LogP8.11
Rot. Bonds17

About 12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate

12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate (PubChem CID 141194405) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate.

Molecular Properties

Compound Name12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate
PubChem CID141194405
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccccc1/N=N/c1ccccc1
InChIInChI=1S/C27H36N2O3/c1-2-27(30)32-23-17-10-8-6-4-3-5-7-9-16-22-31-26-21-15-14-20-25(26)29-28-24-18-12-11-13-19-24/h2,11-15,18-21H,1,3-10,16-17,22-23H2/b29-28+
InChIKeyLRRWJVAMFWYDKQ-ZQHSETAFSA-N
XLogP8.11
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 58.11
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
6-[4-[[4-(6-hydroxyhexoxy)phenyl]diazenyl]phenoxy]hexyl prop-2-enoate
CID 101498124
3-(6-prop-2-enoyloxyhexoxy)pyridine-2-carboxylic acid
CID 44820468
sodium 2-(6-prop-2-enoyloxyhexoxy)benzenesulfonate
CID 159239707
3-(2-acetylphenoxy)propyl prop-2-enoate
CID 142301416
[2-[(2-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
CID 89405419
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
4-[4-[[3-(hydroxymethyl)-4-[[3-(hydroxymethyl)-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]butyl prop-2-enoate
CID 156628743
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232

Frequently Asked Questions

What is the IUPAC name of 12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate?
The IUPAC name of 12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate (CID 141194405) is 12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate.
What is the SMILES notation for 12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate?
The canonical SMILES for 12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCOc1ccccc1/N=N/c1ccccc1.
What is the InChIKey of 12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate?
The InChIKey is LRRWJVAMFWYDKQ-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-2-27(30)32-23-17-10-8-6-4-3-5-7-9-16-22-31-26-21-15-14-20-25(26)29-28-24-18-12-11-13-19-24/h2,11-15,18-21H,1,3-10,16-17,22-23H2/b29-28+.
What are the key properties of 12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate?
12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate has a molecular weight of 436.60 g/mol, XLogP of 8.11, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-phenyldiazenylphenoxy)dodecyl prop-2-enoate is sourced from PubChem (CID 141194405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).