3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid

C21H33N3O9 — CID 70934822

IUPAC3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
SMILES[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C21H33N3O9/c22-24-23-4-5-27-6-7-28-8-9-29-10-11-30-12-13-31-14-15-32-16-17-33-20-3-1-2-19(18-20)21(25)26/h1-3,18H,4-17H2,(H,25,26)
InChIKeyCMUVMESVLDECFX-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.17
Rot. Bonds23

About 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid

3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid (PubChem CID 70934822) has the molecular formula C21H33N3O9 and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
PubChem CID70934822
Molecular FormulaC21H33N3O9
Molecular Weight471.51 g/mol
Exact Mass471.22
IUPAC Name3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
SMILES[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C21H33N3O9/c22-24-23-4-5-27-6-7-28-8-9-29-10-11-30-12-13-31-14-15-32-16-17-33-20-3-1-2-19(18-20)21(25)26/h1-3,18H,4-17H2,(H,25,26)
InChIKeyCMUVMESVLDECFX-UHFFFAOYSA-N
XLogP2.17
TPSA150.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid
CID 132500330
methyl 3-(3-azidopropoxy)benzoate
CID 54770673
1-[2-(2-azidoethoxy)ethoxy]-3-(iodomethyl)benzene
CID 175804150
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3,5-bis(6-azidohexoxy)benzoic acid
CID 177429182
3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
CID 43532308
3-(2-acetylsulfanylethoxy)benzoic acid
CID 86044923
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
CID 86096219
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzoic acid
CID 63073446
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
[3-(2-azidoethoxy)phenyl]methanol
CID 59552460

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid (CID 70934822) is 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid is [N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid?
The InChIKey is CMUVMESVLDECFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O9/c22-24-23-4-5-27-6-7-28-8-9-29-10-11-30-12-13-31-14-15-32-16-17-33-20-3-1-2-19(18-20)21(25)26/h1-3,18H,4-17H2,(H,25,26).
What are the key properties of 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid?
3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid has a molecular weight of 471.51 g/mol, XLogP of 2.17, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid is sourced from PubChem (CID 70934822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).