3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid

C15H19N3O7 — CID 59771771

IUPAC3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid
SMILESCCOC(=O)COCCOC(COc1cccc(C(=O)O)c1)N=[N+]=[N-]
InChIInChI=1S/C15H19N3O7/c1-2-23-14(19)10-22-6-7-24-13(17-18-16)9-25-12-5-3-4-11(8-12)15(20)21/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,20,21)
InChIKeyZDYVBMOHLYZJIS-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.00
Rot. Bonds12

About 3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid

3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid (PubChem CID 59771771) has the molecular formula C15H19N3O7 and a molecular weight of 353.33 g/mol. Its IUPAC name is 3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid
PubChem CID59771771
Molecular FormulaC15H19N3O7
Molecular Weight353.33 g/mol
Exact Mass353.12
IUPAC Name3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid
SMILESCCOC(=O)COCCOC(COc1cccc(C(=O)O)c1)N=[N+]=[N-]
InChIInChI=1S/C15H19N3O7/c1-2-23-14(19)10-22-6-7-24-13(17-18-16)9-25-12-5-3-4-11(8-12)15(20)21/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,20,21)
InChIKeyZDYVBMOHLYZJIS-UHFFFAOYSA-N
XLogP2.00
TPSA140.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.00
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

1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone
CID 137418489
1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate
CID 166770573
3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide
CID 164792384
2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide
CID 169079678
N-(2-aminoethyl)-3-(2-azido-2-ethoxyethoxy)benzamide
CID 90399776
3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155048686
3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 159308381
3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 70934822
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzoic acid
CID 63073446
(2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 163824091
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031
ethyl 2-[3-(2-methylpropoxy)phenoxy]acetate
CID 86689297

Frequently Asked Questions

What is the IUPAC name of 3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid?
The IUPAC name of 3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid (CID 59771771) is 3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid is CCOC(=O)COCCOC(COc1cccc(C(=O)O)c1)N=[N+]=[N-].
What is the InChIKey of 3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid?
The InChIKey is ZDYVBMOHLYZJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7/c1-2-23-14(19)10-22-6-7-24-13(17-18-16)9-25-12-5-3-4-11(8-12)15(20)21/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid?
3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid has a molecular weight of 353.33 g/mol, XLogP of 2.00, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid is sourced from PubChem (CID 59771771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).