azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate

C16H15ClN2O3 — CID 21149529

IUPACazanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
SMILESO=C([O-])CCc1ccc2oc(-c3ccc(Cl)cc3)nc2c1.[NH4+]
InChIInChI=1S/C16H12ClNO3.H3N/c17-12-5-3-11(4-6-12)16-18-13-9-10(2-8-15(19)20)1-7-14(13)21-16;/h1,3-7,9H,2,8H2,(H,19,20);1H3
InChIKeyZHGKCKWUNIMCGT-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.21
Rot. Bonds4

About azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate

azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate (PubChem CID 21149529) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate.

Molecular Properties

Compound Nameazanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
PubChem CID21149529
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Nameazanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate
SMILESO=C([O-])CCc1ccc2oc(-c3ccc(Cl)cc3)nc2c1.[NH4+]
InChIInChI=1S/C16H12ClNO3.H3N/c17-12-5-3-11(4-6-12)16-18-13-9-10(2-8-15(19)20)1-7-14(13)21-16;/h1,3-7,9H,2,8H2,(H,19,20);1H3
InChIKeyZHGKCKWUNIMCGT-UHFFFAOYSA-N
XLogP3.21
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetic acid;methane
CID 66706315
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1348156
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843
2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
CID 2825944
N-[4-[5-(4-chlorophenyl)-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 67332633
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689
methyl 3-[4-[6-(4-chlorophenyl)sulfonyl-1,3-benzoxazol-2-yl]phenyl]propanoate
CID 142715876
N-[2-(4-chlorophenyl)ethyl]-2-pyridin-4-yl-1,3-benzoxazole-5-carboxamide
CID 134799158
[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanol
CID 82357851
CID 170846881
CID 170846881

Frequently Asked Questions

What is the IUPAC name of azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate?
The IUPAC name of azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate (CID 21149529) is azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate.
What is the SMILES notation for azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate?
The canonical SMILES for azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate is O=C([O-])CCc1ccc2oc(-c3ccc(Cl)cc3)nc2c1.[NH4+].
What is the InChIKey of azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate?
The InChIKey is ZHGKCKWUNIMCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3.H3N/c17-12-5-3-11(4-6-12)16-18-13-9-10(2-8-15(19)20)1-7-14(13)21-16;/h1,3-7,9H,2,8H2,(H,19,20);1H3.
What are the key properties of azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate?
azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate has a molecular weight of 318.76 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoate is sourced from PubChem (CID 21149529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).