3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid

C18H16N2O3 — CID 832838

IUPAC3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid
SMILESO=C(O)CCN1/C(=C/C=N/c2ccccc2)Oc2ccccc21
InChIInChI=1S/C18H16N2O3/c21-18(22)11-13-20-15-8-4-5-9-16(15)23-17(20)10-12-19-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,21,22)/b17-10-,19-12+
InChIKeyGRMYUDFDCFVVJZ-RROMDLFZSA-N
MW308.34 g/mol
LogP3.60
Rot. Bonds5

About 3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid

3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 832838) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID832838
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid
SMILESO=C(O)CCN1/C(=C/C=N/c2ccccc2)Oc2ccccc21
InChIInChI=1S/C18H16N2O3/c21-18(22)11-13-20-15-8-4-5-9-16(15)23-17(20)10-12-19-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,21,22)/b17-10-,19-12+
InChIKeyGRMYUDFDCFVVJZ-RROMDLFZSA-N
XLogP3.60
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-phenylethanimine;hydroiodide
CID 154735089
3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid
CID 97103384
3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid
CID 18710783
3-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28863327
5-[2-[3-[3-(4-carboxybutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]pentanoic acid
CID 102086761
sodium 3-phenoxazin-10-ylpropanoate
CID 139603651
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
CID 89493329
3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738101
6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid
CID 142782394
3-[2-[2-[3-(2-hydroxyethyl)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoate
CID 3116942
(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one
CID 58705031
(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid
CID 84817962

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid (CID 832838) is 3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid is O=C(O)CCN1/C(=C/C=N/c2ccccc2)Oc2ccccc21.
What is the InChIKey of 3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is GRMYUDFDCFVVJZ-RROMDLFZSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-18(22)11-13-20-15-8-4-5-9-16(15)23-17(20)10-12-19-14-6-2-1-3-7-14/h1-10,12H,11,13H2,(H,21,22)/b17-10-,19-12+.
What are the key properties of 3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid?
3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 308.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 832838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).