(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate

C16H17Cl2NO4 — CID 2434923

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate
SMILESCc1noc(C)c1COC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO4/c1-10-13(11(2)23-19-10)9-22-16(20)4-3-7-21-15-6-5-12(17)8-14(15)18/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyVQYPQQITAQUIEP-UHFFFAOYSA-N
MW358.22 g/mol
LogP4.50
Rot. Bonds7

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 2434923) has the molecular formula C16H17Cl2NO4 and a molecular weight of 358.22 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate
PubChem CID2434923
Molecular FormulaC16H17Cl2NO4
Molecular Weight358.22 g/mol
Exact Mass357.05
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate
SMILESCc1noc(C)c1COC(=O)CCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H17Cl2NO4/c1-10-13(11(2)23-19-10)9-22-16(20)4-3-7-21-15-6-5-12(17)8-14(15)18/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyVQYPQQITAQUIEP-UHFFFAOYSA-N
XLogP4.50
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate (CID 2434923) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate is Cc1noc(C)c1COC(=O)CCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is VQYPQQITAQUIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4/c1-10-13(11(2)23-19-10)9-22-16(20)4-3-7-21-15-6-5-12(17)8-14(15)18/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 358.22 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 2434923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).