3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid

C15H20N6O6 — CID 132500330

IUPAC3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid
SMILES[N-]=[N+]=NCCOCCOc1cc(OCCOCCN=[N+]=[N-])cc(C(=O)O)c1
InChIInChI=1S/C15H20N6O6/c16-20-18-1-3-24-5-7-26-13-9-12(15(22)23)10-14(11-13)27-8-6-25-4-2-19-21-17/h9-11H,1-8H2,(H,22,23)
InChIKeyNCNMTFWUXIWYGE-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.80
Rot. Bonds15

About 3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid

3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid (PubChem CID 132500330) has the molecular formula C15H20N6O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid
PubChem CID132500330
Molecular FormulaC15H20N6O6
Molecular Weight380.36 g/mol
Exact Mass380.14
IUPAC Name3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid
SMILES[N-]=[N+]=NCCOCCOc1cc(OCCOCCN=[N+]=[N-])cc(C(=O)O)c1
InChIInChI=1S/C15H20N6O6/c16-20-18-1-3-24-5-7-26-13-9-12(15(22)23)10-14(11-13)27-8-6-25-4-2-19-21-17/h9-11H,1-8H2,(H,22,23)
InChIKeyNCNMTFWUXIWYGE-UHFFFAOYSA-N
XLogP2.80
TPSA171.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 70934822
3,5-bis(6-azidohexoxy)benzoic acid
CID 177429182
3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078450
3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59103378
1-azido-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 165429946
1-azido-2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 118796295
1-azido-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 118796317
tert-butyl N-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]methyl]carbamate
CID 121478558
1-[2-(2-azidoethoxy)ethoxy]-3-(iodomethyl)benzene
CID 175804150
1-[3-acetyl-5-[2-[2-[2-(3,5-diacetylphenoxy)ethoxy]ethoxy]ethoxy]phenyl]ethanone
CID 176917432
1-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethanone
CID 167050498
methyl 3-(3-azidopropoxy)benzoate
CID 54770673

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid?
The IUPAC name of 3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid (CID 132500330) is 3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid?
The canonical SMILES for 3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid is [N-]=[N+]=NCCOCCOc1cc(OCCOCCN=[N+]=[N-])cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid?
The InChIKey is NCNMTFWUXIWYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O6/c16-20-18-1-3-24-5-7-26-13-9-12(15(22)23)10-14(11-13)27-8-6-25-4-2-19-21-17/h9-11H,1-8H2,(H,22,23).
What are the key properties of 3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid?
3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid has a molecular weight of 380.36 g/mol, XLogP of 2.80, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-(2-azidoethoxy)ethoxy]benzoic acid is sourced from PubChem (CID 132500330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).