cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

C16H16N2O5 — CID 2085889

IUPACcyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC#N)ccc1OCc1c(C)noc1C
InChIInChI=1S/C16H16N2O5/c1-10-13(11(2)23-18-10)9-22-14-5-4-12(8-15(14)20-3)16(19)21-7-6-17/h4-5,8H,7,9H2,1-3H3
InChIKeyWHLYGROZSKRWTA-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.56
Rot. Bonds6

About cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (PubChem CID 2085889) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namecyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
PubChem CID2085889
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namecyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC#N)ccc1OCc1c(C)noc1C
InChIInChI=1S/C16H16N2O5/c1-10-13(11(2)23-18-10)9-22-14-5-4-12(8-15(14)20-3)16(19)21-7-6-17/h4-5,8H,7,9H2,1-3H3
InChIKeyWHLYGROZSKRWTA-UHFFFAOYSA-N
XLogP2.56
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-methoxyphenoxy)pentyl)-3-methyl-
CID 5271230
4-[(Dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzaldehyde
CID 2474265
4-[(Dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 706052
5-(3,4-Dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 1090980
1-Cyanoethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 5030119
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7660675
Methyl 5-(3,4-dimethoxyphenyl)isoxazole-3-carboxylate
CID 645390
3-Methylphenyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate
CID 16015717
2-Methylphenyl 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate
CID 16015719
[4-[(E)-2-[5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]ethenyl]phenyl] acetate
CID 24761318
2,1-Benzisoxazol-4(5H)-one, 3-[(3,4-diethoxyphenyl)methyl]-6,7-dihydro-
CID 1510496
3-[(Dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 704150

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The IUPAC name of cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (CID 2085889) is cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The canonical SMILES for cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC#N)ccc1OCc1c(C)noc1C.
What is the InChIKey of cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The InChIKey is WHLYGROZSKRWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10-13(11(2)23-18-10)9-22-14-5-4-12(8-15(14)20-3)16(19)21-7-6-17/h4-5,8H,7,9H2,1-3H3.
What are the key properties of cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate has a molecular weight of 316.31 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 2085889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).