[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate

C22H15NO4 — CID 70586755

IUPAC[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccccc1C=Cc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H15NO4/c24-22(25)27-19-7-3-1-5-16(19)12-9-15-10-13-17(14-11-15)21-23-18-6-2-4-8-20(18)26-21/h1-14H,(H,24,25)
InChIKeySYNXQYZEGFDQRT-UHFFFAOYSA-N
MW357.37 g/mol
LogP5.72
Rot. Bonds4

About [2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate

[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate (PubChem CID 70586755) has the molecular formula C22H15NO4 and a molecular weight of 357.37 g/mol. Its IUPAC name is [2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate
PubChem CID70586755
Molecular FormulaC22H15NO4
Molecular Weight357.37 g/mol
Exact Mass357.10
IUPAC Name[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccccc1C=Cc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C22H15NO4/c24-22(25)27-19-7-3-1-5-16(19)12-9-15-10-13-17(14-11-15)21-23-18-6-2-4-8-20(18)26-21/h1-14H,(H,24,25)
InChIKeySYNXQYZEGFDQRT-UHFFFAOYSA-N
XLogP5.72
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.37
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate (CID 70586755) is [2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate is O=C(O)Oc1ccccc1C=Cc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of [2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate?
The InChIKey is SYNXQYZEGFDQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4/c24-22(25)27-19-7-3-1-5-16(19)12-9-15-10-13-17(14-11-15)21-23-18-6-2-4-8-20(18)26-21/h1-14H,(H,24,25).
What are the key properties of [2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate?
[2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate has a molecular weight of 357.37 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 70586755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).