2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile

C17H11N3O2 — CID 177195185

IUPAC2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile
SMILESCc1ccc(OCc2nc3ccc(C#N)cc3o2)c(C#N)c1
InChIInChI=1S/C17H11N3O2/c1-11-2-5-15(13(6-11)9-19)21-10-17-20-14-4-3-12(8-18)7-16(14)22-17/h2-7H,10H2,1H3
InChIKeyLEYWDYMWOASFJE-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.46
Rot. Bonds3

About 2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile

2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile (PubChem CID 177195185) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile
PubChem CID177195185
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile
SMILESCc1ccc(OCc2nc3ccc(C#N)cc3o2)c(C#N)c1
InChIInChI=1S/C17H11N3O2/c1-11-2-5-15(13(6-11)9-19)21-10-17-20-14-4-3-12(8-18)7-16(14)22-17/h2-7H,10H2,1H3
InChIKeyLEYWDYMWOASFJE-UHFFFAOYSA-N
XLogP3.46
TPSA82.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile
CID 51228371
2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195176
2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile
CID 177195350
2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195224
2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195162
3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile
CID 47388347
2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195209
3-(1,3-benzoxazol-2-ylmethoxy)benzonitrile
CID 47118122
6-methyl-2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 656381
2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine
CID 39111964
2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195214
3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 47145059

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile?
The IUPAC name of 2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile (CID 177195185) is 2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile.
What is the SMILES notation for 2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile?
The canonical SMILES for 2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile is Cc1ccc(OCc2nc3ccc(C#N)cc3o2)c(C#N)c1.
What is the InChIKey of 2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile?
The InChIKey is LEYWDYMWOASFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2/c1-11-2-5-15(13(6-11)9-19)21-10-17-20-14-4-3-12(8-18)7-16(14)22-17/h2-7H,10H2,1H3.
What are the key properties of 2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile?
2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile has a molecular weight of 289.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile is sourced from PubChem (CID 177195185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).