(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole

C19H19N2O2+ — CID 14121356

IUPAC(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
SMILESCCN1/C(=C/c2oc3ccccc3[n+]2CC)Oc2ccccc21
InChIInChI=1S/C19H19N2O2/c1-3-20-14-9-5-7-11-16(14)22-18(20)13-19-21(4-2)15-10-6-8-12-17(15)23-19/h5-13H,3-4H2,1-2H3/q+1
InChIKeySXJYGDWAGOIGMC-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.96
Rot. Bonds3

About (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole

(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole (PubChem CID 14121356) has the molecular formula C19H19N2O2+ and a molecular weight of 307.37 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
PubChem CID14121356
Molecular FormulaC19H19N2O2+
Molecular Weight307.37 g/mol
Exact Mass307.14
IUPAC Name(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole
SMILESCCN1/C(=C/c2oc3ccccc3[n+]2CC)Oc2ccccc21
InChIInChI=1S/C19H19N2O2/c1-3-20-14-9-5-7-11-16(14)22-18(20)13-19-21(4-2)15-10-6-8-12-17(15)23-19/h5-13H,3-4H2,1-2H3/q+1
InChIKeySXJYGDWAGOIGMC-UHFFFAOYSA-N
XLogP3.96
TPSA29.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole?
The IUPAC name of (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole (CID 14121356) is (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole?
The canonical SMILES for (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole is CCN1/C(=C/c2oc3ccccc3[n+]2CC)Oc2ccccc21.
What is the InChIKey of (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole?
The InChIKey is SXJYGDWAGOIGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O2/c1-3-20-14-9-5-7-11-16(14)22-18(20)13-19-21(4-2)15-10-6-8-12-17(15)23-19/h5-13H,3-4H2,1-2H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole?
(2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole has a molecular weight of 307.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1,3-benzoxazole is sourced from PubChem (CID 14121356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).