3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one

C27H21BrN2O4 — CID 168874444

IUPAC3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one
SMILESCc1cc(Br)c2oc(=O)n(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c2c1
InChIInChI=1S/C27H21BrN2O4/c1-18-14-21(28)25-23(15-18)30(27(31)34-25)22-12-13-24(32-16-19-8-4-2-5-9-19)29-26(22)33-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
InChIKeyYMCJRTQZRFSWQX-UHFFFAOYSA-N
MW517.38 g/mol
LogP6.21
Rot. Bonds7

About 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one (PubChem CID 168874444) has the molecular formula C27H21BrN2O4 and a molecular weight of 517.38 g/mol. Its IUPAC name is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one
PubChem CID168874444
Molecular FormulaC27H21BrN2O4
Molecular Weight517.38 g/mol
Exact Mass516.07
IUPAC Name3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one
SMILESCc1cc(Br)c2oc(=O)n(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c2c1
InChIInChI=1S/C27H21BrN2O4/c1-18-14-21(28)25-23(15-18)30(27(31)34-25)22-12-13-24(32-16-19-8-4-2-5-9-19)29-26(22)33-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
InChIKeyYMCJRTQZRFSWQX-UHFFFAOYSA-N
XLogP6.21
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one (CID 168874444) is 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one is Cc1cc(Br)c2oc(=O)n(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c2c1.
What is the InChIKey of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is YMCJRTQZRFSWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2O4/c1-18-14-21(28)25-23(15-18)30(27(31)34-25)22-12-13-24(32-16-19-8-4-2-5-9-19)29-26(22)33-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3.
What are the key properties of 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one?
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-bromo-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 517.38 g/mol, XLogP of 6.21, 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-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 168874444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).