6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one

C16H14BrNO3 — CID 61098561

IUPAC6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCCOc1ccc(C(Br)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C16H14BrNO3/c1-2-20-12-6-3-10(4-7-12)15(17)11-5-8-13-14(9-11)21-16(19)18-13/h3-9,15H,2H2,1H3,(H,18,19)
InChIKeyFGVSNBPRXXNWDJ-UHFFFAOYSA-N
MW348.20 g/mol
LogP4.00
Rot. Bonds4

About 6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one

6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 61098561) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID61098561
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCCOc1ccc(C(Br)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C16H14BrNO3/c1-2-20-12-6-3-10(4-7-12)15(17)11-5-8-13-14(9-11)21-16(19)18-13/h3-9,15H,2H2,1H3,(H,18,19)
InChIKeyFGVSNBPRXXNWDJ-UHFFFAOYSA-N
XLogP4.00
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-ethoxyphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61087841
6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79206387
6-[bromo-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098959
6-[bromo-(2-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61097763
6-[bromo-(5-bromothiophen-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114021640
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-[(2-ethoxyphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61089330
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
6-[bromo(furan-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098364
6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79756906
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one (CID 61098561) is 6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one is CCOc1ccc(C(Br)c2ccc3[nH]c(=O)oc3c2)cc1.
What is the InChIKey of 6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is FGVSNBPRXXNWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-2-20-12-6-3-10(4-7-12)15(17)11-5-8-13-14(9-11)21-16(19)18-13/h3-9,15H,2H2,1H3,(H,18,19).
What are the key properties of 6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one?
6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 348.20 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61098561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).