2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium

C21H21N2O2+ — CID 54345091

IUPAC2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium
SMILESCCc1cccc2oc(C=CCc3nc4ccccc4o3)[n+](CC)c12
InChIInChI=1S/C21H21N2O2/c1-3-15-9-7-12-18-21(15)23(4-2)20(25-18)14-8-13-19-22-16-10-5-6-11-17(16)24-19/h5-12,14H,3-4,13H2,1-2H3/q+1
InChIKeyUBTPTAHDZIXQET-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.70
Rot. Bonds5

About 2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium

2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium (PubChem CID 54345091) has the molecular formula C21H21N2O2+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium
PubChem CID54345091
Molecular FormulaC21H21N2O2+
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium
SMILESCCc1cccc2oc(C=CCc3nc4ccccc4o3)[n+](CC)c12
InChIInChI=1S/C21H21N2O2/c1-3-15-9-7-12-18-21(15)23(4-2)20(25-18)14-8-13-19-22-16-10-5-6-11-17(16)24-19/h5-12,14H,3-4,13H2,1-2H3/q+1
InChIKeyUBTPTAHDZIXQET-UHFFFAOYSA-N
XLogP4.70
TPSA43.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium (CID 54345091) is 2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium is CCc1cccc2oc(C=CCc3nc4ccccc4o3)[n+](CC)c12.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium?
The InChIKey is UBTPTAHDZIXQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O2/c1-3-15-9-7-12-18-21(15)23(4-2)20(25-18)14-8-13-19-22-16-10-5-6-11-17(16)24-19/h5-12,14H,3-4,13H2,1-2H3/q+1.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium?
2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium has a molecular weight of 333.41 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)prop-1-enyl]-3,4-diethyl-1,3-benzoxazol-3-ium is sourced from PubChem (CID 54345091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).