2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium

C23H22N2O4 — CID 134111175

IUPAC2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium
SMILESCC(C)[NH3+].O=C([O-])c1ccccc1-c1nc2ccc(Oc3ccccc3)cc2o1
InChIInChI=1S/C20H13NO4.C3H9N/c22-20(23)16-9-5-4-8-15(16)19-21-17-11-10-14(12-18(17)25-19)24-13-6-2-1-3-7-13;1-3(2)4/h1-12H,(H,22,23);3H,4H2,1-2H3
InChIKeyIFTLDSWCDUMPJS-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.29
Rot. Bonds4

About 2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium

2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium (PubChem CID 134111175) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium.

Molecular Properties

Compound Name2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium
PubChem CID134111175
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium
SMILESCC(C)[NH3+].O=C([O-])c1ccccc1-c1nc2ccc(Oc3ccccc3)cc2o1
InChIInChI=1S/C20H13NO4.C3H9N/c22-20(23)16-9-5-4-8-15(16)19-21-17-11-10-14(12-18(17)25-19)24-13-6-2-1-3-7-13;1-3(2)4/h1-12H,(H,22,23);3H,4H2,1-2H3
InChIKeyIFTLDSWCDUMPJS-UHFFFAOYSA-N
XLogP3.29
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium?
The IUPAC name of 2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium (CID 134111175) is 2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium.
What is the SMILES notation for 2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium?
The canonical SMILES for 2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium is CC(C)[NH3+].O=C([O-])c1ccccc1-c1nc2ccc(Oc3ccccc3)cc2o1.
What is the InChIKey of 2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium?
The InChIKey is IFTLDSWCDUMPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4.C3H9N/c22-20(23)16-9-5-4-8-15(16)19-21-17-11-10-14(12-18(17)25-19)24-13-6-2-1-3-7-13;1-3(2)4/h1-12H,(H,22,23);3H,4H2,1-2H3.
What are the key properties of 2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium?
2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium has a molecular weight of 390.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenoxy-1,3-benzoxazol-2-yl)benzoate;propan-2-ylazanium is sourced from PubChem (CID 134111175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).