[(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid

C20H32N3O4P — CID 90317488

IUPAC[(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid
SMILESCCCCCCCCc1ccc(CCC(/C=C/P(=O)(O)O)(CO)N=[N+]=[N-])cc1
InChIInChI=1S/C20H32N3O4P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(17-24,22-23-21)15-16-28(25,26)27/h9-12,15-16,24H,2-8,13-14,17H2,1H3,(H2,25,26,27)/b16-15+
InChIKeyIUICHFFRDGVCQT-FOCLMDBBSA-N
MW409.47 g/mol
LogP5.26
Rot. Bonds14

About [(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid

[(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid (PubChem CID 90317488) has the molecular formula C20H32N3O4P and a molecular weight of 409.47 g/mol. Its IUPAC name is [(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid
PubChem CID90317488
Molecular FormulaC20H32N3O4P
Molecular Weight409.47 g/mol
Exact Mass409.21
IUPAC Name[(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid
SMILESCCCCCCCCc1ccc(CCC(/C=C/P(=O)(O)O)(CO)N=[N+]=[N-])cc1
InChIInChI=1S/C20H32N3O4P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(17-24,22-23-21)15-16-28(25,26)27/h9-12,15-16,24H,2-8,13-14,17H2,1H3,(H2,25,26,27)/b16-15+
InChIKeyIUICHFFRDGVCQT-FOCLMDBBSA-N
XLogP5.26
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid
CID 71602841
[(2R)-2-amino-1-hydroxy-5-(4-octylphenyl)pentan-2-yl]phosphonic acid
CID 101386529
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
(4-pentadecylphenyl)phosphonic acid
CID 68995736
tris(4-nonylphenol);phosphoric acid
CID 71361187
1-(2-azidoethyl)-4-hexylbenzene
CID 142738236
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
ethane;2-(methylamino)-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 144607941
[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
CID 54767032
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761

Frequently Asked Questions

What is the IUPAC name of [(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid?
The IUPAC name of [(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid (CID 90317488) is [(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid is CCCCCCCCc1ccc(CCC(/C=C/P(=O)(O)O)(CO)N=[N+]=[N-])cc1.
What is the InChIKey of [(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid?
The InChIKey is IUICHFFRDGVCQT-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H32N3O4P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(17-24,22-23-21)15-16-28(25,26)27/h9-12,15-16,24H,2-8,13-14,17H2,1H3,(H2,25,26,27)/b16-15+.
What are the key properties of [(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid?
[(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid has a molecular weight of 409.47 g/mol, XLogP of 5.26, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid is sourced from PubChem (CID 90317488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).