7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one

C20H15BrN2O3 — CID 170129808

IUPAC7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one
SMILESCc1nc(OCc2ccccc2)ccc1-n1c(=O)oc2c(Br)cccc21
InChIInChI=1S/C20H15BrN2O3/c1-13-16(23-17-9-5-8-15(21)19(17)26-20(23)24)10-11-18(22-13)25-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3
InChIKeyIAOLCMKNHKFSIB-UHFFFAOYSA-N
MW411.26 g/mol
LogP4.63
Rot. Bonds4

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

7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one (PubChem CID 170129808) has the molecular formula C20H15BrN2O3 and a molecular weight of 411.26 g/mol. Its IUPAC name is 7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one
PubChem CID170129808
Molecular FormulaC20H15BrN2O3
Molecular Weight411.26 g/mol
Exact Mass410.03
IUPAC Name7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one
SMILESCc1nc(OCc2ccccc2)ccc1-n1c(=O)oc2c(Br)cccc21
InChIInChI=1S/C20H15BrN2O3/c1-13-16(23-17-9-5-8-15(21)19(17)26-20(23)24)10-11-18(22-13)25-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3
InChIKeyIAOLCMKNHKFSIB-UHFFFAOYSA-N
XLogP4.63
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one?
The IUPAC name of 7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one (CID 170129808) is 7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one is Cc1nc(OCc2ccccc2)ccc1-n1c(=O)oc2c(Br)cccc21.
What is the InChIKey of 7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one?
The InChIKey is IAOLCMKNHKFSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3/c1-13-16(23-17-9-5-8-15(21)19(17)26-20(23)24)10-11-18(22-13)25-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3.
What are the key properties of 7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one?
7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one has a molecular weight of 411.26 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(2-methyl-6-phenylmethoxy-3-pyridinyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 170129808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).