3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one

C26H18BrFN2O4 — CID 166946146

IUPAC3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)c(F)cc2n1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C26H18BrFN2O4/c27-19-13-23-22(14-20(19)28)30(26(31)34-23)21-11-12-24(32-15-17-7-3-1-4-8-17)29-25(21)33-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyOBDOIOKRMWKSFT-UHFFFAOYSA-N
MW521.34 g/mol
LogP6.04
Rot. Bonds7

About 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one (PubChem CID 166946146) has the molecular formula C26H18BrFN2O4 and a molecular weight of 521.34 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one
PubChem CID166946146
Molecular FormulaC26H18BrFN2O4
Molecular Weight521.34 g/mol
Exact Mass520.04
IUPAC Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)c(F)cc2n1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C26H18BrFN2O4/c27-19-13-23-22(14-20(19)28)30(26(31)34-23)21-11-12-24(32-15-17-7-3-1-4-8-17)29-25(21)33-16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyOBDOIOKRMWKSFT-UHFFFAOYSA-N
XLogP6.04
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.34
LogP ≤ 56.04
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]-6-bromo-5-fluoro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one (CID 166946146) is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one is O=c1oc2cc(Br)c(F)cc2n1-c1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one?
The InChIKey is OBDOIOKRMWKSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrFN2O4/c27-19-13-23-22(14-20(19)28)30(26(31)34-23)21-11-12-24(32-15-17-7-3-1-4-8-17)29-25(21)33-16-18-9-5-2-6-10-18/h1-14H,15-16H2.
What are the key properties of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one?
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-fluoro-1,3-benzoxazol-2-one has a molecular weight of 521.34 g/mol, XLogP of 6.04, 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]-6-bromo-5-fluoro-1,3-benzoxazol-2-one is sourced from PubChem (CID 166946146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).