ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate

C18H16BNO6 — CID 67440007

IUPACethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate
SMILESCCOC(=O)COc1cc(C#N)ccc1Oc1ccc2c(c1)COB2O
InChIInChI=1S/C18H16BNO6/c1-2-23-18(21)11-24-17-7-12(9-20)3-6-16(17)26-14-4-5-15-13(8-14)10-25-19(15)22/h3-8,22H,2,10-11H2,1H3
InChIKeySVUYCIQRWLNASN-UHFFFAOYSA-N
MW353.14 g/mol
LogP1.51
Rot. Bonds6

About ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate

ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate (PubChem CID 67440007) has the molecular formula C18H16BNO6 and a molecular weight of 353.14 g/mol. Its IUPAC name is ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate
PubChem CID67440007
Molecular FormulaC18H16BNO6
Molecular Weight353.14 g/mol
Exact Mass353.11
IUPAC Nameethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate
SMILESCCOC(=O)COc1cc(C#N)ccc1Oc1ccc2c(c1)COB2O
InChIInChI=1S/C18H16BNO6/c1-2-23-18(21)11-24-17-7-12(9-20)3-6-16(17)26-14-4-5-15-13(8-14)10-25-19(15)22/h3-8,22H,2,10-11H2,1H3
InChIKeySVUYCIQRWLNASN-UHFFFAOYSA-N
XLogP1.51
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
CID 162372196
1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile
CID 11845750
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
CID 71286718
CID 71286718
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(3-oxobutoxy)pyridine-3,5-dicarbonitrile
CID 90113370
ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole
CID 159129382
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-6-(2-propan-2-yloxyethoxy)pyridine-3,5-dicarbonitrile
CID 66726512
1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzaldehyde;1-[4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenyl]-N-methylmethanamine;methanamine
CID 157428038
ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate
CID 18728981
4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
CID 62134443

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate (CID 67440007) is ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate is CCOC(=O)COc1cc(C#N)ccc1Oc1ccc2c(c1)COB2O.
What is the InChIKey of ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate?
The InChIKey is SVUYCIQRWLNASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BNO6/c1-2-23-18(21)11-24-17-7-12(9-20)3-6-16(17)26-14-4-5-15-13(8-14)10-25-19(15)22/h3-8,22H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate?
ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate has a molecular weight of 353.14 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate is sourced from PubChem (CID 67440007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).