3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol

C16H15ClN2O3 — CID 168596162

IUPAC3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol
SMILESOCC(O)CNc1cc(-c2nc3ccccc3o2)ccc1Cl
InChIInChI=1S/C16H15ClN2O3/c17-12-6-5-10(7-14(12)18-8-11(21)9-20)16-19-13-3-1-2-4-15(13)22-16/h1-7,11,18,20-21H,8-9H2
InChIKeyCDOPQKQFLCJBRE-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.91
Rot. Bonds5

About 3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol

3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol (PubChem CID 168596162) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol
PubChem CID168596162
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol
SMILESOCC(O)CNc1cc(-c2nc3ccccc3o2)ccc1Cl
InChIInChI=1S/C16H15ClN2O3/c17-12-6-5-10(7-14(12)18-8-11(21)9-20)16-19-13-3-1-2-4-15(13)22-16/h1-7,11,18,20-21H,8-9H2
InChIKeyCDOPQKQFLCJBRE-UHFFFAOYSA-N
XLogP2.91
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol?
The IUPAC name of 3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol (CID 168596162) is 3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol.
What is the SMILES notation for 3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol?
The canonical SMILES for 3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol is OCC(O)CNc1cc(-c2nc3ccccc3o2)ccc1Cl.
What is the InChIKey of 3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol?
The InChIKey is CDOPQKQFLCJBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c17-12-6-5-10(7-14(12)18-8-11(21)9-20)16-19-13-3-1-2-4-15(13)22-16/h1-7,11,18,20-21H,8-9H2.
What are the key properties of 3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol?
3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol has a molecular weight of 318.76 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol is sourced from PubChem (CID 168596162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).