ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate

C24H21N2O3+ — CID 101239187

IUPACethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate
SMILESCCOC(=O)C[n+]1c(C)oc2ccc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C24H21N2O3/c1-3-28-24(27)15-25-16(2)29-23-13-12-17(14-22(23)25)26-20-10-6-4-8-18(20)19-9-5-7-11-21(19)26/h4-14H,3,15H2,1-2H3/q+1
InChIKeyGBUZVGJGFUDWQT-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.69
Rot. Bonds4

About ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate

ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate (PubChem CID 101239187) has the molecular formula C24H21N2O3+ and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate
PubChem CID101239187
Molecular FormulaC24H21N2O3+
Molecular Weight385.44 g/mol
Exact Mass385.15
IUPAC Nameethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate
SMILESCCOC(=O)C[n+]1c(C)oc2ccc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C24H21N2O3/c1-3-28-24(27)15-25-16(2)29-23-13-12-17(14-22(23)25)26-20-10-6-4-8-18(20)19-9-5-7-11-21(19)26/h4-14H,3,15H2,1-2H3/q+1
InChIKeyGBUZVGJGFUDWQT-UHFFFAOYSA-N
XLogP4.69
TPSA48.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate?
The IUPAC name of ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate (CID 101239187) is ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate is CCOC(=O)C[n+]1c(C)oc2ccc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate?
The InChIKey is GBUZVGJGFUDWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N2O3/c1-3-28-24(27)15-25-16(2)29-23-13-12-17(14-22(23)25)26-20-10-6-4-8-18(20)19-9-5-7-11-21(19)26/h4-14H,3,15H2,1-2H3/q+1.
What are the key properties of ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate?
ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate has a molecular weight of 385.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-carbazol-9-yl-2-methyl-1,3-benzoxazol-3-ium-3-yl)acetate is sourced from PubChem (CID 101239187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).