3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine

C139H177F4N9O11S2 — CID 157377929

About 3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine

3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine (PubChem CID 157377929) has the molecular formula C139H177F4N9O11S2 and a molecular weight of 2290.12 g/mol. Its IUPAC name is 3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine.

Molecular Properties

• Compound Name: 3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
• PubChem CID: 157377929
• Molecular Formula: C139H177F4N9O11S2
• Molecular Weight: 2290.12 g/mol
• Exact Mass: 2288.29
• IUPAC Name: 3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
• SMILES: CC(C)Cc1ccc2[nH]ccc2c1.CC(C)Cc1ccc2c(c1)C(=O)N(C)CC2.CC(C)Cc1ccc2c(c1)CC(=O)CC2.CC(C)Cc1ccc2c(c1)N(C)C(=O)CC2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2.CC(C)Cc1ccc2ncnn2c1.CC(C)Cc1ccc2oc(=O)n(C(C)C)c2c1.CC(C)Cc1ccc2sccc2c1.CCn1c(=O)oc2ccc(CC(C)C)cc21.Cc1nsc2ccc(CC(C)C)cc12
• InChI: InChI=1S/C14H19NO2.2C14H19NO.C14H18O.C13H17NO2.C12H12F4O2.C12H15NS.C12H15N.C12H16O2.C12H14S.C10H13N3/c1-9(2)7-11-5-6-13-12(8-11)15(10(3)4)14(16)17-13;1-10(2)8-11-4-5-12-6-7-15(3)14(16)13(12)9-11;1-10(2)8-11-4-5-12-6-7-14(16)15(3)13(12)9-11;1-10(2)7-11-3-4-12-5-6-14(15)9-13(12)8-11;1-4-14-11-8-10(7-9(2)3)5-6-12(11)16-13(14)15;1-7(2)5-8-3-4-9-10(6-8)18-12(15,16)11(13,14)17-9;1-8(2)6-10-4-5-12-11(7-10)9(3)13-14-12;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12;1-8(2)5-9-3-4-10-11-7-12-13(10)6-9/h5-6,8-10H,7H2,1-4H3;2*4-5,9-10H,6-8H2,1-3H3;3-4,8,10H,5-7,9H2,1-2H3;5-6,8-9H,4,7H2,1-3H3;3-4,6-7H,5H2,1-2H3;4-5,7-8H,6H2,1-3H3;3-6,8-9,13H,7H2,1-2H3;3-4,8-9H,5-7H2,1-2H3;3-6,8-9H,7H2,1-2H3;3-4,6-8H,5H2,1-2H3
• InChIKey: BKNKJGJBKADUIH-UHFFFAOYSA-N
• XLogP: 34.13
• TPSA: 223.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2290.12
LogP ≤ 5	34.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?

The IUPAC name of 3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine (CID 157377929) is 3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine.

What is the SMILES notation for 3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?

The canonical SMILES for 3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine is CC(C)Cc1ccc2[nH]ccc2c1.CC(C)Cc1ccc2c(c1)C(=O)N(C)CC2.CC(C)Cc1ccc2c(c1)CC(=O)CC2.CC(C)Cc1ccc2c(c1)N(C)C(=O)CC2.CC(C)Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2.CC(C)Cc1ccc2c(c1)OCCO2.CC(C)Cc1ccc2ncnn2c1.CC(C)Cc1ccc2oc(=O)n(C(C)C)c2c1.CC(C)Cc1ccc2sccc2c1.CCn1c(=O)oc2ccc(CC(C)C)cc21.Cc1nsc2ccc(CC(C)C)cc12.

What is the InChIKey of 3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?

The InChIKey is BKNKJGJBKADUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.2C14H19NO.C14H18O.C13H17NO2.C12H12F4O2.C12H15NS.C12H15N.C12H16O2.C12H14S.C10H13N3/c1-9(2)7-11-5-6-13-12(8-11)15(10(3)4)14(16)17-13;1-10(2)8-11-4-5-12-6-7-15(3)14(16)13(12)9-11;1-10(2)8-11-4-5-12-6-7-14(16)15(3)13(12)9-11;1-10(2)7-11-3-4-12-5-6-14(15)9-13(12)8-11;1-4-14-11-8-10(7-9(2)3)5-6-12(11)16-13(14)15;1-7(2)5-8-3-4-9-10(6-8)18-12(15,16)11(13,14)17-9;1-8(2)6-10-4-5-12-11(7-10)9(3)13-14-12;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12;1-8(2)5-9-3-4-10-11-7-12-13(10)6-9/h5-6,8-10H,7H2,1-4H3;2*4-5,9-10H,6-8H2,1-3H3;3-4,8,10H,5-7,9H2,1-2H3;5-6,8-9H,4,7H2,1-3H3;3-4,6-7H,5H2,1-2H3;4-5,7-8H,6H2,1-3H3;3-6,8-9,13H,7H2,1-2H3;3-4,8-9H,5-7H2,1-2H3;3-6,8-9H,7H2,1-2H3;3-4,6-8H,5H2,1-2H3.

What are the key properties of 3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine?

3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine has a molecular weight of 2290.12 g/mol, XLogP of 34.13, 24 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine is sourced from PubChem (CID 157377929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).