2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C21H20ClNO5 — CID 8850253

IUPAC2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H20ClNO5/c1-14-20(15(2)28-23-14)13-27-18-8-6-16(7-9-18)21(24)26-11-10-25-19-5-3-4-17(22)12-19/h3-9,12H,10-11,13H2,1-2H3
InChIKeyUBVQCQAZMXIURP-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.76
Rot. Bonds8

About 2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 8850253) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID8850253
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H20ClNO5/c1-14-20(15(2)28-23-14)13-27-18-8-6-16(7-9-18)21(24)26-11-10-25-19-5-3-4-17(22)12-19/h3-9,12H,10-11,13H2,1-2H3
InChIKeyUBVQCQAZMXIURP-UHFFFAOYSA-N
XLogP4.76
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate with MolForge

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2409547
2-(4-methoxyphenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 5244662
(3-methoxyphenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 32713086
2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 5157484
2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092671
(3,4-dichlorophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7186411
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4797668
cyanomethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2637058
N-[(3-chlorophenyl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-ethylbenzamide
CID 55593852
[2-(dimethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625862
(2,5-dimethylphenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7186406
methyl 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7625888

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 8850253) is 2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is UBVQCQAZMXIURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-14-20(15(2)28-23-14)13-27-18-8-6-16(7-9-18)21(24)26-11-10-25-19-5-3-4-17(22)12-19/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of 2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 401.85 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 8850253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).