2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole

C58H58N2O5S — CID 161088516

IUPAC2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole
SMILESCc1ccc2c(C)coc2c1.Cc1ccc2c(C)noc2c1.Cc1ccc2c(C)onc2c1.Cc1ccc2cc(C)oc2c1.Cc1ccc2cc(C)sc2c1.Cc1ccc2oc(C)cc2c1
InChIInChI=1S/3C10H10O.C10H10S.2C9H9NO/c1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;2*1-7-3-4-9-6-8(2)11-10(9)5-7;1-6-3-4-8-7(2)11-10-9(8)5-6;1-6-3-4-8-7(2)10-11-9(8)5-6/h4*3-6H,1-2H3;2*3-5H,1-2H3
InChIKeyUGVVJWGNVGUERT-UHFFFAOYSA-N
MW895.18 g/mol
LogP17.56
Rot. Bonds

About 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole

2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole (PubChem CID 161088516) has the molecular formula C58H58N2O5S and a molecular weight of 895.18 g/mol. Its IUPAC name is 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole.

Molecular Properties

Compound Name2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole
PubChem CID161088516
Molecular FormulaC58H58N2O5S
Molecular Weight895.18 g/mol
Exact Mass894.41
IUPAC Name2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole
SMILESCc1ccc2c(C)coc2c1.Cc1ccc2c(C)noc2c1.Cc1ccc2c(C)onc2c1.Cc1ccc2cc(C)oc2c1.Cc1ccc2cc(C)sc2c1.Cc1ccc2oc(C)cc2c1
InChIInChI=1S/3C10H10O.C10H10S.2C9H9NO/c1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;2*1-7-3-4-9-6-8(2)11-10(9)5-7;1-6-3-4-8-7(2)11-10-9(8)5-6;1-6-3-4-8-7(2)10-11-9(8)5-6/h4*3-6H,1-2H3;2*3-5H,1-2H3
InChIKeyUGVVJWGNVGUERT-UHFFFAOYSA-N
XLogP17.56
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.18
LogP ≤ 517.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole?
The IUPAC name of 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole (CID 161088516) is 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole.
What is the SMILES notation for 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole?
The canonical SMILES for 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole is Cc1ccc2c(C)coc2c1.Cc1ccc2c(C)noc2c1.Cc1ccc2c(C)onc2c1.Cc1ccc2cc(C)oc2c1.Cc1ccc2cc(C)sc2c1.Cc1ccc2oc(C)cc2c1.
What is the InChIKey of 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole?
The InChIKey is UGVVJWGNVGUERT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H10O.C10H10S.2C9H9NO/c1-7-3-4-10-9(5-7)6-8(2)11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;2*1-7-3-4-9-6-8(2)11-10(9)5-7;1-6-3-4-8-7(2)11-10-9(8)5-6;1-6-3-4-8-7(2)10-11-9(8)5-6/h4*3-6H,1-2H3;2*3-5H,1-2H3.
What are the key properties of 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole?
2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole has a molecular weight of 895.18 g/mol, XLogP of 17.56, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-benzofuran;2,6-dimethyl-1-benzofuran;3,6-dimethyl-1-benzofuran;2,6-dimethyl-1-benzothiophene;3,6-dimethyl-1,2-benzoxazole;3,6-dimethyl-2,1-benzoxazole is sourced from PubChem (CID 161088516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).