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

C23H21N2O6+ — CID 18710783

IUPAC3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid
SMILESO=C(O)CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CCC(=O)O)Oc2ccccc21
InChIInChI=1S/C23H20N2O6/c26-22(27)12-14-24-16-6-1-3-8-18(16)30-20(24)10-5-11-21-25(15-13-23(28)29)17-7-2-4-9-19(17)31-21/h1-11H,12-15H2,(H-,26,27,28,29)/p+1
InChIKeyPYZUAOHBBJNJQX-UHFFFAOYSA-O
MW421.43 g/mol
LogP3.42
Rot. Bonds8

About 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

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 (PubChem CID 18710783) has the molecular formula C23H21N2O6+ and a molecular weight of 421.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID18710783
Molecular FormulaC23H21N2O6+
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propanoic acid
SMILESO=C(O)CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CCC(=O)O)Oc2ccccc21
InChIInChI=1S/C23H20N2O6/c26-22(27)12-14-24-16-6-1-3-8-18(16)30-20(24)10-5-11-21-25(15-13-23(28)29)17-7-2-4-9-19(17)31-21/h1-11H,12-15H2,(H-,26,27,28,29)/p+1
InChIKeyPYZUAOHBBJNJQX-UHFFFAOYSA-O
XLogP3.42
TPSA104.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
CID 2762634
(2Z)-3-hexadecyl-2-[(E)-3-(3-hexadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
CID 131698808
5-[2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]pentanoate
CID 163966077
trimethyl-[3-[(2Z)-2-[(E)-3-[3-[3-(trimethylazaniumyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazol-3-yl]propyl]azanium
CID 71484020
3-(3-pyridin-1-ium-1-ylpropyl)-2-[7-[3-(3-pyridin-1-ium-1-ylpropyl)-1,3-benzoxazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzoxazole
CID 148649106
2-[3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-heptyl-1,3-benzoxazol-3-ium
CID 58693324
(2Z)-3-[(9E,12E)-octadeca-9,12-dienyl]-2-[(E)-3-[3-[(9E,12E)-octadeca-9,12-dienyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzoxazole;trifluoromethanesulfonate
CID 172946439
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
6-[2-[3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid
CID 137239704
3-(5-carboxypentyl)-2-[(E)-3-[3-(5-carboxypentyl)-5-sulfo-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-5-sulfonate
CID 162340948
3-[(2Z)-2-(2-phenyliminoethylidene)-1,3-benzoxazol-3-yl]propanoic acid
CID 832838

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCN1/C(=C\C=C\c2oc3ccccc3[n+]2CCC(=O)O)Oc2ccccc21.
What is the InChIKey of 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?
The InChIKey is PYZUAOHBBJNJQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N2O6/c26-22(27)12-14-24-16-6-1-3-8-18(16)30-20(24)10-5-11-21-25(15-13-23(28)29)17-7-2-4-9-19(17)31-21/h1-11H,12-15H2,(H-,26,27,28,29)/p+1.
What are the key properties of 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?
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 has a molecular weight of 421.43 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18710783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).