6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole

C15H21NO3 — CID 20800991

IUPAC6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole
SMILESCOc1ccc2c(C(C)CC(C)C)noc2c1OC
InChIInChI=1S/C15H21NO3/c1-9(2)8-10(3)13-11-6-7-12(17-4)15(18-5)14(11)19-16-13/h6-7,9-10H,8H2,1-5H3
InChIKeyXNBZFZGPBLKZLV-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.99
Rot. Bonds5

About 6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole

6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole (PubChem CID 20800991) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole
PubChem CID20800991
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole
SMILESCOc1ccc2c(C(C)CC(C)C)noc2c1OC
InChIInChI=1S/C15H21NO3/c1-9(2)8-10(3)13-11-6-7-12(17-4)15(18-5)14(11)19-16-13/h6-7,9-10H,8H2,1-5H3
InChIKeyXNBZFZGPBLKZLV-UHFFFAOYSA-N
XLogP3.99
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole?
The IUPAC name of 6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole (CID 20800991) is 6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole.
What is the SMILES notation for 6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole?
The canonical SMILES for 6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole is COc1ccc2c(C(C)CC(C)C)noc2c1OC.
What is the InChIKey of 6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole?
The InChIKey is XNBZFZGPBLKZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9(2)8-10(3)13-11-6-7-12(17-4)15(18-5)14(11)19-16-13/h6-7,9-10H,8H2,1-5H3.
What are the key properties of 6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole?
6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole has a molecular weight of 263.34 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(4-methylpentan-2-yl)-1,2-benzoxazole is sourced from PubChem (CID 20800991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).