2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile

C14H14ClN3O3 — CID 18822834

IUPAC2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOCCNc1oc(COc2cccc(Cl)c2)nc1C#N
InChIInChI=1S/C14H14ClN3O3/c1-19-6-5-17-14-12(8-16)18-13(21-14)9-20-11-4-2-3-10(15)7-11/h2-4,7,17H,5-6,9H2,1H3
InChIKeyFHLYYYDGUTZNQU-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.84
Rot. Bonds7

About 2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile

2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 18822834) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID18822834
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOCCNc1oc(COc2cccc(Cl)c2)nc1C#N
InChIInChI=1S/C14H14ClN3O3/c1-19-6-5-17-14-12(8-16)18-13(21-14)9-20-11-4-2-3-10(15)7-11/h2-4,7,17H,5-6,9H2,1H3
InChIKeyFHLYYYDGUTZNQU-UHFFFAOYSA-N
XLogP2.84
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile (CID 18822834) is 2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile is COCCNc1oc(COc2cccc(Cl)c2)nc1C#N.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is FHLYYYDGUTZNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-19-6-5-17-14-12(8-16)18-13(21-14)9-20-11-4-2-3-10(15)7-11/h2-4,7,17H,5-6,9H2,1H3.
What are the key properties of 2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 307.74 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 18822834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).