4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one

C22H16Br2N2O5 — CID 159449469

IUPAC4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(Cn2c(=O)oc3cccc(Br)c32)cc1.O=c1[nH]c2c(Br)cccc2o1
InChIInChI=1S/C15H12BrNO3.C7H4BrNO2/c1-19-11-7-5-10(6-8-11)9-17-14-12(16)3-2-4-13(14)20-15(17)18;8-4-2-1-3-5-6(4)9-7(10)11-5/h2-8H,9H2,1H3;1-3H,(H,9,10)
InChIKeyLTEKNFNYYYKZJO-UHFFFAOYSA-N
MW548.19 g/mol
LogP5.30
Rot. Bonds3

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

4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 159449469) has the molecular formula C22H16Br2N2O5 and a molecular weight of 548.19 g/mol. Its IUPAC name is 4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID159449469
Molecular FormulaC22H16Br2N2O5
Molecular Weight548.19 g/mol
Exact Mass545.94
IUPAC Name4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(Cn2c(=O)oc3cccc(Br)c32)cc1.O=c1[nH]c2c(Br)cccc2o1
InChIInChI=1S/C15H12BrNO3.C7H4BrNO2/c1-19-11-7-5-10(6-8-11)9-17-14-12(16)3-2-4-13(14)20-15(17)18;8-4-2-1-3-5-6(4)9-7(10)11-5/h2-8H,9H2,1H3;1-3H,(H,9,10)
InChIKeyLTEKNFNYYYKZJO-UHFFFAOYSA-N
XLogP5.30
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.19
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one (CID 159449469) is 4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one is COc1ccc(Cn2c(=O)oc3cccc(Br)c32)cc1.O=c1[nH]c2c(Br)cccc2o1.
What is the InChIKey of 4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is LTEKNFNYYYKZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3.C7H4BrNO2/c1-19-11-7-5-10(6-8-11)9-17-14-12(16)3-2-4-13(14)20-15(17)18;8-4-2-1-3-5-6(4)9-7(10)11-5/h2-8H,9H2,1H3;1-3H,(H,9,10).
What are the key properties of 4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one?
4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 548.19 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3H-1,3-benzoxazol-2-one;4-bromo-3-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 159449469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).