methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate

C17H14BrNO5 — CID 57240170

IUPACmethyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(Oc2nc3ccc(Br)cc3o2)cc1
InChIInChI=1S/C17H14BrNO5/c1-21-16(20)8-9-22-12-3-5-13(6-4-12)23-17-19-14-7-2-11(18)10-15(14)24-17/h2-7,10H,8-9H2,1H3
InChIKeyABKVNASQQXZISV-UHFFFAOYSA-N
MW392.21 g/mol
LogP4.32
Rot. Bonds6

About methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate

methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (PubChem CID 57240170) has the molecular formula C17H14BrNO5 and a molecular weight of 392.21 g/mol. Its IUPAC name is methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
PubChem CID57240170
Molecular FormulaC17H14BrNO5
Molecular Weight392.21 g/mol
Exact Mass391.01
IUPAC Namemethyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(Oc2nc3ccc(Br)cc3o2)cc1
InChIInChI=1S/C17H14BrNO5/c1-21-16(20)8-9-22-12-3-5-13(6-4-12)23-17-19-14-7-2-11(18)10-15(14)24-17/h2-7,10H,8-9H2,1H3
InChIKeyABKVNASQQXZISV-UHFFFAOYSA-N
XLogP4.32
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(6-bromonaphthalen-2-yl)oxypropanoate
CID 28879850
[4-(3-ethoxy-3-oxopropoxy)phenyl] 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 20501991
methyl 1-(6-bromo-1,3-benzoxazol-2-yl)cyclopropane-1-carboxylate
CID 138109667
ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57232217
methyl 3-(2-acetyl-4-bromophenoxy)propanoate
CID 63949521
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195
methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
CID 57116230
methyl 3-[2-(4-bromophenoxy)ethylsulfanyl]propanoate
CID 60643410
methyl 3-(2,4,6-tribromophenoxy)propanoate
CID 29005554
6-chloro-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]-1,3-benzoxazole
CID 86114524
2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoic acid
CID 23500327
methyl 3-[2-(4-methoxyphenoxy)ethyl-methylamino]propanoate
CID 60654331

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The IUPAC name of methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (CID 57240170) is methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.
What is the SMILES notation for methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The canonical SMILES for methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is COC(=O)CCOc1ccc(Oc2nc3ccc(Br)cc3o2)cc1.
What is the InChIKey of methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The InChIKey is ABKVNASQQXZISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO5/c1-21-16(20)8-9-22-12-3-5-13(6-4-12)23-17-19-14-7-2-11(18)10-15(14)24-17/h2-7,10H,8-9H2,1H3.
What are the key properties of methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate has a molecular weight of 392.21 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is sourced from PubChem (CID 57240170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).