acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole

C85H112FN5O14S — CID 159348395

About acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole

acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole (PubChem CID 159348395) has the molecular formula C85H112FN5O14S and a molecular weight of 1478.92 g/mol. Its IUPAC name is acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

• Compound Name: acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole
• PubChem CID: 159348395
• Molecular Formula: C85H112FN5O14S
• Molecular Weight: 1478.92 g/mol
• Exact Mass: 1477.79
• IUPAC Name: acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole
• SMILES: CC(=O)O.CC(C)C(=O)N1CCCC1.CC(C)C(=O)N1CCOCC1.CC(C)CC(=O)c1cccc(F)c1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1nc2ccccc2o1.COC(=O)c1ccc2sc(C(C)C)nc2c1.COC(=O)c1nc(-c2ccccc2)oc1C(C)C.Cc1cccc(C(C)C)c1
• InChI: InChI=1S/C14H15NO3.C12H13NO2S.C11H13FO.C10H11NO.C10H12O2.C10H14.C8H15NO2.C8H15NO.C2H4O2/c1-9(2)12-11(14(16)17-3)15-13(18-12)10-7-5-4-6-8-10;1-7(2)11-13-9-6-8(12(14)15-3)4-5-10(9)16-11;1-8(2)6-11(13)9-4-3-5-10(12)7-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8(10)9-3-5-11-6-4-9;1-7(2)8(10)9-5-3-4-6-9;1-2(3)4/h4-9H,1-3H3;4-7H,1-3H3;3-5,7-8H,6H2,1-2H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;4-8H,1-3H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;1H3,(H,3,4)
• InChIKey: PRPOXHFMFNUKMI-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 240.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.92
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole?

The IUPAC name of acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole (CID 159348395) is acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole.

What is the SMILES notation for acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole?

The canonical SMILES for acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole is CC(=O)O.CC(C)C(=O)N1CCCC1.CC(C)C(=O)N1CCOCC1.CC(C)CC(=O)c1cccc(F)c1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1nc2ccccc2o1.COC(=O)c1ccc2sc(C(C)C)nc2c1.COC(=O)c1nc(-c2ccccc2)oc1C(C)C.Cc1cccc(C(C)C)c1.

What is the InChIKey of acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole?

The InChIKey is PRPOXHFMFNUKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3.C12H13NO2S.C11H13FO.C10H11NO.C10H12O2.C10H14.C8H15NO2.C8H15NO.C2H4O2/c1-9(2)12-11(14(16)17-3)15-13(18-12)10-7-5-4-6-8-10;1-7(2)11-13-9-6-8(12(14)15-3)4-5-10(9)16-11;1-8(2)6-11(13)9-4-3-5-10(12)7-9;1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8(10)9-3-5-11-6-4-9;1-7(2)8(10)9-5-3-4-6-9;1-2(3)4/h4-9H,1-3H3;4-7H,1-3H3;3-5,7-8H,6H2,1-2H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;4-8H,1-3H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;1H3,(H,3,4).

What are the key properties of acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole?

acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole has a molecular weight of 1478.92 g/mol, XLogP of 19.98, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-(3-fluorophenyl)-3-methylbutan-1-one;2-methyl-1-morpholin-4-ylpropan-1-one;methyl 2-phenyl-5-propan-2-yl-1,3-oxazole-4-carboxylate;1-methyl-3-propan-2-ylbenzene;methyl 2-propan-2-yl-1,3-benzothiazole-5-carboxylate;2-methyl-1-pyrrolidin-1-ylpropan-1-one;5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 159348395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).