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

C17H14BrNO5 — CID 54135021

IUPACmethyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Br)cc3o2)cc1
InChIInChI=1S/C17H14BrNO5/c1-10(16(20)21-2)22-12-4-6-13(7-5-12)23-17-19-14-8-3-11(18)9-15(14)24-17/h3-10H,1-2H3
InChIKeyNXBPYDSVXUZUGY-UHFFFAOYSA-N
MW392.21 g/mol
LogP4.32
Rot. Bonds5

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

methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (PubChem CID 54135021) has the molecular formula C17H14BrNO5 and a molecular weight of 392.21 g/mol. Its IUPAC name is methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
PubChem CID54135021
Molecular FormulaC17H14BrNO5
Molecular Weight392.21 g/mol
Exact Mass391.01
IUPAC Namemethyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Br)cc3o2)cc1
InChIInChI=1S/C17H14BrNO5/c1-10(16(20)21-2)22-12-4-6-13(7-5-12)23-17-19-14-8-3-11(18)9-15(14)24-17/h3-10H,1-2H3
InChIKeyNXBPYDSVXUZUGY-UHFFFAOYSA-N
XLogP4.32
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate (CID 54135021) is methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is COC(=O)C(C)Oc1ccc(Oc2nc3ccc(Br)cc3o2)cc1.
What is the InChIKey of methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
The InChIKey is NXBPYDSVXUZUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO5/c1-10(16(20)21-2)22-12-4-6-13(7-5-12)23-17-19-14-8-3-11(18)9-15(14)24-17/h3-10H,1-2H3.
What are the key properties of methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate?
methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate has a molecular weight of 392.21 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate is sourced from PubChem (CID 54135021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).