3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid

C22H22N2O5 — CID 87813004

IUPAC3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid
SMILESCCCCO/N=C(\COc1cccc(C(=O)O)c1)c1cc(-c2ccccc2)no1
InChIInChI=1S/C22H22N2O5/c1-2-3-12-28-23-20(15-27-18-11-7-10-17(13-18)22(25)26)21-14-19(24-29-21)16-8-5-4-6-9-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,25,26)/b23-20+
InChIKeyJOLRVERWUXQWRQ-BSYVCWPDSA-N
MW394.43 g/mol
LogP4.64
Rot. Bonds10

About 3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid

3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid (PubChem CID 87813004) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid
PubChem CID87813004
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid
SMILESCCCCO/N=C(\COc1cccc(C(=O)O)c1)c1cc(-c2ccccc2)no1
InChIInChI=1S/C22H22N2O5/c1-2-3-12-28-23-20(15-27-18-11-7-10-17(13-18)22(25)26)21-14-19(24-29-21)16-8-5-4-6-9-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,25,26)/b23-20+
InChIKeyJOLRVERWUXQWRQ-BSYVCWPDSA-N
XLogP4.64
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid (CID 87813004) is 3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid is CCCCO/N=C(\COc1cccc(C(=O)O)c1)c1cc(-c2ccccc2)no1.
What is the InChIKey of 3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid?
The InChIKey is JOLRVERWUXQWRQ-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-3-12-28-23-20(15-27-18-11-7-10-17(13-18)22(25)26)21-14-19(24-29-21)16-8-5-4-6-9-16/h4-11,13-14H,2-3,12,15H2,1H3,(H,25,26)/b23-20+.
What are the key properties of 3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid?
3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-butoxyimino-2-(3-phenyl-1,2-oxazol-5-yl)ethoxy]benzoic acid is sourced from PubChem (CID 87813004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).