4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile

C17H14N2O3 — CID 51228371

IUPAC4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1nc2ccccc2o1
InChIInChI=1S/C17H14N2O3/c1-2-20-16-9-12(10-18)7-8-15(16)21-11-17-19-13-5-3-4-6-14(13)22-17/h3-9H,2,11H2,1H3
InChIKeyYVYIMHVHGADYGN-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.68
Rot. Bonds5

About 4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile

4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile (PubChem CID 51228371) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile
PubChem CID51228371
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1nc2ccccc2o1
InChIInChI=1S/C17H14N2O3/c1-2-20-16-9-12(10-18)7-8-15(16)21-11-17-19-13-5-3-4-6-14(13)22-17/h3-9H,2,11H2,1H3
InChIKeyYVYIMHVHGADYGN-UHFFFAOYSA-N
XLogP3.68
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 47145059
3-(1,3-benzoxazol-2-ylmethoxy)benzonitrile
CID 47118122
3-ethoxy-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 60722210
2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile
CID 177195185
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-3-ethoxybenzonitrile
CID 47502411
3-ethoxy-4-[(2-methoxyphenyl)methoxy]benzonitrile
CID 60656824
3-ethoxy-4-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 61230060
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-(1,3-benzoxazol-2-ylmethyl)benzonitrile
CID 12624564
3-ethoxy-4-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
CID 166216900
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile?
The IUPAC name of 4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile (CID 51228371) is 4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCc1nc2ccccc2o1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile?
The InChIKey is YVYIMHVHGADYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-2-20-16-9-12(10-18)7-8-15(16)21-11-17-19-13-5-3-4-6-14(13)22-17/h3-9H,2,11H2,1H3.
What are the key properties of 4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile?
4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile has a molecular weight of 294.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile is sourced from PubChem (CID 51228371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).