ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate

C19H19ClN2O4 — CID 175049875

IUPACethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate
SMILESCCOC(=O)CCc1noc2cc(OC(C)c3ccccn3)c(Cl)cc12
InChIInChI=1S/C19H19ClN2O4/c1-3-24-19(23)8-7-16-13-10-14(20)18(11-17(13)26-22-16)25-12(2)15-6-4-5-9-21-15/h4-6,9-12H,3,7-8H2,1-2H3
InChIKeySFAJFDVHVNULEY-UHFFFAOYSA-N
MW374.82 g/mol
LogP4.51
Rot. Bonds7

About ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate

ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate (PubChem CID 175049875) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate
PubChem CID175049875
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Nameethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate
SMILESCCOC(=O)CCc1noc2cc(OC(C)c3ccccn3)c(Cl)cc12
InChIInChI=1S/C19H19ClN2O4/c1-3-24-19(23)8-7-16-13-10-14(20)18(11-17(13)26-22-16)25-12(2)15-6-4-5-9-21-15/h4-6,9-12H,3,7-8H2,1-2H3
InChIKeySFAJFDVHVNULEY-UHFFFAOYSA-N
XLogP4.51
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-Chloranyl-6-[(1~{r})-1-Pyridin-2-Ylethoxy]-1,2-Benzoxazol-3-Yl]propanoic Acid
CID 121415134
3-[5-Chloranyl-6-[(1~{r})-1-(6-Methylpyridazin-3-Yl)ethoxy]-1,2-Benzoxazol-3-Yl]propanoic Acid
CID 121415048
3-[5-chloro-6-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415041
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 137634379
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 137638082
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 137658639
3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid;hydrochloride
CID 137655344
2-aminoethanol;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415166
{[7-Chloro-3-(2-pyridyl)-1,2-benzisoxazole-6-yl]oxy}acetic acid
CID 13015695
3-[5-chloro-6-[(1R)-1-(5-chloro-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415063
3-[5-chloro-6-[(1R)-1-(5-methyl-2-pyridinyl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
CID 121415130
2-[[7-Chloro-3-(1-oxidopyridin-1-ium-2-yl)-1,2-benzoxazol-6-yl]oxy]acetic acid
CID 13015696

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate (CID 175049875) is ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate is CCOC(=O)CCc1noc2cc(OC(C)c3ccccn3)c(Cl)cc12.
What is the InChIKey of ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate?
The InChIKey is SFAJFDVHVNULEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-3-24-19(23)8-7-16-13-10-14(20)18(11-17(13)26-22-16)25-12(2)15-6-4-5-9-21-15/h4-6,9-12H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate?
ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate has a molecular weight of 374.82 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-chloro-6-(1-pyridin-2-ylethoxy)-1,2-benzoxazol-3-yl]propanoate is sourced from PubChem (CID 175049875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).