4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid

C24H27N3O5 — CID 146433512

IUPAC4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid
SMILESO=C(NCCc1ccc(O)c(/N=N/c2ccc(C(=O)O)cc2)c1)OC1CC/C=C\CCC1
InChIInChI=1S/C24H27N3O5/c28-22-13-8-17(14-15-25-24(31)32-20-6-4-2-1-3-5-7-20)16-21(22)27-26-19-11-9-18(10-12-19)23(29)30/h1-2,8-13,16,20,28H,3-7,14-15H2,(H,25,31)(H,29,30)/b2-1-,27-26+
InChIKeyXEWYTZSKGXJESM-PPSOUNNCSA-N
MW437.50 g/mol
LogP5.66
Rot. Bonds7

About 4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid

4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid (PubChem CID 146433512) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid
PubChem CID146433512
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Name4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid
SMILESO=C(NCCc1ccc(O)c(/N=N/c2ccc(C(=O)O)cc2)c1)OC1CC/C=C\CCC1
InChIInChI=1S/C24H27N3O5/c28-22-13-8-17(14-15-25-24(31)32-20-6-4-2-1-3-5-7-20)16-21(22)27-26-19-11-9-18(10-12-19)23(29)30/h1-2,8-13,16,20,28H,3-7,14-15H2,(H,25,31)(H,29,30)/b2-1-,27-26+
InChIKeyXEWYTZSKGXJESM-PPSOUNNCSA-N
XLogP5.66
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoic acid
CID 137350178
(1-hydroxy-2,5-dioxopyrrolidin-3-yl) 4-[[2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]diazenyl]benzoate
CID 137217303
tert-butyl N-[2-[3-[[4-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]diazenyl]-4-hydroxyphenyl]ethyl]carbamate
CID 139444760
[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 137334019
[(1S)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171318905
[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 167312923
cyclobutyl N-[2-(1H-indazol-5-yl)ethyl]carbamate
CID 126835076
[(4E)-cyclooct-4-en-1-yl] N-(aminomethyl)carbamate
CID 138548914
[(1S)-cyclooct-4-en-1-yl] N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate
CID 171318907
[(4Z)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 146026023
4-[2-[(2-cyclobutyloxypyridine-4-carbonyl)amino]ethyl]benzoic acid
CID 120512957
4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid
CID 120512953

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid?
The IUPAC name of 4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid (CID 146433512) is 4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid is O=C(NCCc1ccc(O)c(/N=N/c2ccc(C(=O)O)cc2)c1)OC1CC/C=C\CCC1.
What is the InChIKey of 4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid?
The InChIKey is XEWYTZSKGXJESM-PPSOUNNCSA-N. The full InChI is InChI=1S/C24H27N3O5/c28-22-13-8-17(14-15-25-24(31)32-20-6-4-2-1-3-5-7-20)16-21(22)27-26-19-11-9-18(10-12-19)23(29)30/h1-2,8-13,16,20,28H,3-7,14-15H2,(H,25,31)(H,29,30)/b2-1-,27-26+.
What are the key properties of 4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid?
4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid has a molecular weight of 437.50 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethyl]-2-hydroxyphenyl]diazenyl]benzoic acid is sourced from PubChem (CID 146433512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).