5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole

C43H40ClN5O6 — CID 161227839

IUPAC5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole
SMILESCOc1ccc2oc(C)nc2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2oc(C)nc2c1.Cc1nc2cc(Cl)ccc2o1.Cc1nc2ccccc2o1
InChIInChI=1S/C9H9NO2.2C9H9NO.C8H6ClNO.C8H7NO/c1-6-10-8-5-7(11-2)3-4-9(8)12-6;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-10-7-4-6(9)2-3-8(7)11-5;1-6-9-7-4-2-3-5-8(7)10-6/h3-5H,1-2H3;2*3-5H,1-2H3;2-4H,1H3;2-5H,1H3
InChIKeyUYIYTEPKDJISAA-UHFFFAOYSA-N
MW758.28 g/mol
LogP11.96
Rot. Bonds1

About 5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole

5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole (PubChem CID 161227839) has the molecular formula C43H40ClN5O6 and a molecular weight of 758.28 g/mol. Its IUPAC name is 5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole
PubChem CID161227839
Molecular FormulaC43H40ClN5O6
Molecular Weight758.28 g/mol
Exact Mass757.27
IUPAC Name5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole
SMILESCOc1ccc2oc(C)nc2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2oc(C)nc2c1.Cc1nc2cc(Cl)ccc2o1.Cc1nc2ccccc2o1
InChIInChI=1S/C9H9NO2.2C9H9NO.C8H6ClNO.C8H7NO/c1-6-10-8-5-7(11-2)3-4-9(8)12-6;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-10-7-4-6(9)2-3-8(7)11-5;1-6-9-7-4-2-3-5-8(7)10-6/h3-5H,1-2H3;2*3-5H,1-2H3;2-4H,1H3;2-5H,1H3
InChIKeyUYIYTEPKDJISAA-UHFFFAOYSA-N
XLogP11.96
TPSA139.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.28
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole (CID 161227839) is 5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole is COc1ccc2oc(C)nc2c1.Cc1ccc2nc(C)oc2c1.Cc1ccc2oc(C)nc2c1.Cc1nc2cc(Cl)ccc2o1.Cc1nc2ccccc2o1.
What is the InChIKey of 5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole?
The InChIKey is UYIYTEPKDJISAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2.2C9H9NO.C8H6ClNO.C8H7NO/c1-6-10-8-5-7(11-2)3-4-9(8)12-6;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-10-7-4-6(9)2-3-8(7)11-5;1-6-9-7-4-2-3-5-8(7)10-6/h3-5H,1-2H3;2*3-5H,1-2H3;2-4H,1H3;2-5H,1H3.
What are the key properties of 5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole?
5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole has a molecular weight of 758.28 g/mol, XLogP of 11.96, 1 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-1,3-benzoxazole;2,5-dimethyl-1,3-benzoxazole;2,6-dimethyl-1,3-benzoxazole;5-methoxy-2-methyl-1,3-benzoxazole;2-methyl-1,3-benzoxazole is sourced from PubChem (CID 161227839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).