3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate

C27H41N2O5P — CID 101034787

IUPAC3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate
SMILESCCCCCCCCCCCCc1ccc(/N=N/c2ccc(OCCCOP(=O)(O)O)cc2)cc1
InChIInChI=1S/C27H41N2O5P/c1-2-3-4-5-6-7-8-9-10-11-13-24-14-16-25(17-15-24)28-29-26-18-20-27(21-19-26)33-22-12-23-34-35(30,31)32/h14-21H,2-13,22-23H2,1H3,(H2,30,31,32)/b29-28+
InChIKeyIDWROCQWDJDNQH-ZQHSETAFSA-N
MW504.61 g/mol
LogP8.44
Rot. Bonds19

About 3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate

3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate (PubChem CID 101034787) has the molecular formula C27H41N2O5P and a molecular weight of 504.61 g/mol. Its IUPAC name is 3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate
PubChem CID101034787
Molecular FormulaC27H41N2O5P
Molecular Weight504.61 g/mol
Exact Mass504.28
IUPAC Name3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate
SMILESCCCCCCCCCCCCc1ccc(/N=N/c2ccc(OCCCOP(=O)(O)O)cc2)cc1
InChIInChI=1S/C27H41N2O5P/c1-2-3-4-5-6-7-8-9-10-11-13-24-14-16-25(17-15-24)28-29-26-18-20-27(21-19-26)33-22-12-23-34-35(30,31)32/h14-21H,2-13,22-23H2,1H3,(H2,30,31,32)/b29-28+
InChIKeyIDWROCQWDJDNQH-ZQHSETAFSA-N
XLogP8.44
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 58.44
H-Bond Donors ≤ 52
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': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
(4-heptylphenyl)-(4-propoxyphenyl)diazene
CID 86194744
sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
CID 102039493
4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
CID 86173212
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
[4-(3-bromopropoxy)phenyl]-(4-hexylphenyl)diazene
CID 10811152
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
3,5-bis[6-[4-[(4-pentylphenyl)diazenyl]phenoxy]hexoxy]benzoic acid
CID 142737188
2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride
CID 22501487
(4-dodecoxyphenyl)-[4-(6-pyridin-4-ylhexoxy)phenyl]diazene
CID 86093178
4-(4-nonylphenoxy)butanoate
CID 22965467

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate?
The IUPAC name of 3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate (CID 101034787) is 3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate.
What is the SMILES notation for 3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate?
The canonical SMILES for 3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate is CCCCCCCCCCCCc1ccc(/N=N/c2ccc(OCCCOP(=O)(O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate?
The InChIKey is IDWROCQWDJDNQH-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H41N2O5P/c1-2-3-4-5-6-7-8-9-10-11-13-24-14-16-25(17-15-24)28-29-26-18-20-27(21-19-26)33-22-12-23-34-35(30,31)32/h14-21H,2-13,22-23H2,1H3,(H2,30,31,32)/b29-28+.
What are the key properties of 3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate?
3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate has a molecular weight of 504.61 g/mol, XLogP of 8.44, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-dodecylphenyl)diazenyl]phenoxy]propyl dihydrogen phosphate is sourced from PubChem (CID 101034787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).