3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one

C26H19BrN2O4 — CID 166947856

IUPAC3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one
SMILESO=c1oc2c(Br)cccc2n1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C26H19BrN2O4/c27-20-12-7-13-21-24(20)33-26(30)29(21)22-14-15-23(31-16-18-8-3-1-4-9-18)28-25(22)32-17-19-10-5-2-6-11-19/h1-15H,16-17H2
InChIKeyJFJIOFIZOWJVSW-UHFFFAOYSA-N
MW503.35 g/mol
LogP5.90
Rot. Bonds7

About 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one (PubChem CID 166947856) has the molecular formula C26H19BrN2O4 and a molecular weight of 503.35 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one
PubChem CID166947856
Molecular FormulaC26H19BrN2O4
Molecular Weight503.35 g/mol
Exact Mass502.05
IUPAC Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one
SMILESO=c1oc2c(Br)cccc2n1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C26H19BrN2O4/c27-20-12-7-13-21-24(20)33-26(30)29(21)22-14-15-23(31-16-18-8-3-1-4-9-18)28-25(22)32-17-19-10-5-2-6-11-19/h1-15H,16-17H2
InChIKeyJFJIOFIZOWJVSW-UHFFFAOYSA-N
XLogP5.90
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.35
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one (CID 166947856) is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one is O=c1oc2c(Br)cccc2n1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one?
The InChIKey is JFJIOFIZOWJVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2O4/c27-20-12-7-13-21-24(20)33-26(30)29(21)22-14-15-23(31-16-18-8-3-1-4-9-18)28-25(22)32-17-19-10-5-2-6-11-19/h1-15H,16-17H2.
What are the key properties of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one?
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one has a molecular weight of 503.35 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-1,3-benzoxazol-2-one is sourced from PubChem (CID 166947856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).