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

C22H22BrNO6 — CID 5157484

IUPAC2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCOc2cccc(Br)c2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C22H22BrNO6/c1-14-19(15(2)30-24-14)13-29-20-8-7-16(11-21(20)26-3)22(25)28-10-9-27-18-6-4-5-17(23)12-18/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeyUKENXBGLRCQXRH-UHFFFAOYSA-N
MW476.32 g/mol
LogP4.88
Rot. Bonds9

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

2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (PubChem CID 5157484) has the molecular formula C22H22BrNO6 and a molecular weight of 476.32 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
PubChem CID5157484
Molecular FormulaC22H22BrNO6
Molecular Weight476.32 g/mol
Exact Mass475.06
IUPAC Name2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCCOc2cccc(Br)c2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C22H22BrNO6/c1-14-19(15(2)30-24-14)13-29-20-8-7-16(11-21(20)26-3)22(25)28-10-9-27-18-6-4-5-17(23)12-18/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeyUKENXBGLRCQXRH-UHFFFAOYSA-N
XLogP4.88
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 5244662
2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 8850253
methyl 4-[2-(3-bromophenoxy)ethoxy]-3-methoxybenzoate
CID 7694604
(2-fluorophenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 8524767
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2637493
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 46433797
[2-(tert-butylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2537486
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 24518547
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2537436
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2537717
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2637498
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N'-(4-methoxybenzoyl)benzohydrazide
CID 2093118

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (CID 5157484) is 2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCCOc2cccc(Br)c2)ccc1OCc1c(C)noc1C.
What is the InChIKey of 2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The InChIKey is UKENXBGLRCQXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO6/c1-14-19(15(2)30-24-14)13-29-20-8-7-16(11-21(20)26-3)22(25)28-10-9-27-18-6-4-5-17(23)12-18/h4-8,11-12H,9-10,13H2,1-3H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate has a molecular weight of 476.32 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 5157484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).