ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate

C17H14ClNO4 — CID 14012526

IUPACethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(-c3ccc(Cl)cc3)noc2c1
InChIInChI=1S/C17H14ClNO4/c1-2-21-16(20)10-22-13-7-8-14-15(9-13)23-19-17(14)11-3-5-12(18)6-4-11/h3-9H,2,10H2,1H3
InChIKeyDTLIDBNQIAWKPA-UHFFFAOYSA-N
MW331.76 g/mol
LogP4.09
Rot. Bonds5

About ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate

ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate (PubChem CID 14012526) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate
PubChem CID14012526
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Nameethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(-c3ccc(Cl)cc3)noc2c1
InChIInChI=1S/C17H14ClNO4/c1-2-21-16(20)10-22-13-7-8-14-15(9-13)23-19-17(14)11-3-5-12(18)6-4-11/h3-9H,2,10H2,1H3
InChIKeyDTLIDBNQIAWKPA-UHFFFAOYSA-N
XLogP4.09
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate
CID 54100658
2-[[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetamide
CID 39347761
2-[4-[5-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]pentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 25066896
ethyl 3-(4-chlorophenyl)-5-[[2-(4-methylphenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108742922
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088
2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
CID 13015739
ethyl 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 4914742
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922243

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate (CID 14012526) is ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate is CCOC(=O)COc1ccc2c(-c3ccc(Cl)cc3)noc2c1.
What is the InChIKey of ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate?
The InChIKey is DTLIDBNQIAWKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-2-21-16(20)10-22-13-7-8-14-15(9-13)23-19-17(14)11-3-5-12(18)6-4-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate?
ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate has a molecular weight of 331.76 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate is sourced from PubChem (CID 14012526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).