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

C20H31FN3O3P — CID 71602841

IUPAC[(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid
SMILESCCCCCCCCc1ccc(CC[C@](/C=C/P(=O)(O)O)(CF)N=[N+]=[N-])cc1
InChIInChI=1S/C20H31FN3O3P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(17-21,23-24-22)15-16-28(25,26)27/h9-12,15-16H,2-8,13-14,17H2,1H3,(H2,25,26,27)/b16-15+/t20-/m0/s1
InChIKeyMBMZIIAGSNNZAJ-APHAIJBRSA-N
MW411.46 g/mol
LogP6.23
Rot. Bonds14

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

[(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid (PubChem CID 71602841) has the molecular formula C20H31FN3O3P and a molecular weight of 411.46 g/mol. Its IUPAC name is [(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid
PubChem CID71602841
Molecular FormulaC20H31FN3O3P
Molecular Weight411.46 g/mol
Exact Mass411.21
IUPAC Name[(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid
SMILESCCCCCCCCc1ccc(CC[C@](/C=C/P(=O)(O)O)(CF)N=[N+]=[N-])cc1
InChIInChI=1S/C20H31FN3O3P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(17-21,23-24-22)15-16-28(25,26)27/h9-12,15-16H,2-8,13-14,17H2,1H3,(H2,25,26,27)/b16-15+/t20-/m0/s1
InChIKeyMBMZIIAGSNNZAJ-APHAIJBRSA-N
XLogP6.23
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-3-azido-3-(hydroxymethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid
CID 90317488
[2-amino-2-((18F)fluoromethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
CID 54767032
(4-pentadecylphenyl)phosphonic acid
CID 68995736
tris(4-nonylphenol);phosphoric acid
CID 71361187
1-(2-azidoethyl)-4-hexylbenzene
CID 142738236
[(2R)-2-amino-1-hydroxy-5-(4-octylphenyl)pentan-2-yl]phosphonic acid
CID 101386529
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
1-butyl-4-nonylbenzene
CID 59545302
1-[diazo-(4-heptylphenyl)sulfonylmethyl]sulfonyl-4-heptylbenzene
CID 23437501
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-bis(4-hexadecylphenyl)phosphoryl-4-hexadecylbenzene
CID 101073321
2-fluoroacetic acid;nonylbenzene
CID 162096715

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid?
The IUPAC name of [(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid (CID 71602841) is [(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid.
What is the SMILES notation for [(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid?
The canonical SMILES for [(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid is CCCCCCCCc1ccc(CC[C@](/C=C/P(=O)(O)O)(CF)N=[N+]=[N-])cc1.
What is the InChIKey of [(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid?
The InChIKey is MBMZIIAGSNNZAJ-APHAIJBRSA-N. The full InChI is InChI=1S/C20H31FN3O3P/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)13-14-20(17-21,23-24-22)15-16-28(25,26)27/h9-12,15-16H,2-8,13-14,17H2,1H3,(H2,25,26,27)/b16-15+/t20-/m0/s1.
What are the key properties of [(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid?
[(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid has a molecular weight of 411.46 g/mol, XLogP of 6.23, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-3-azido-3-(fluoromethyl)-5-(4-octylphenyl)pent-1-enyl]phosphonic acid is sourced from PubChem (CID 71602841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).