4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one

C94H138N4O9 — CID 167615772

About 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one

4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 167615772) has the molecular formula C94H138N4O9 and a molecular weight of 1468.16 g/mol. Its IUPAC name is 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one
• PubChem CID: 167615772
• Molecular Formula: C94H138N4O9
• Molecular Weight: 1468.16 g/mol
• Exact Mass: 1467.05
• IUPAC Name: 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one
• SMILES: CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CC(C)(C)c1cccc2c1OCO2.CN1C(=O)CCc2ccccc21.CN1CCOc2c1cccc2C(C)(C)C.Cn1c(=O)oc2ccccc21.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCOC2
• InChI: InChI=1S/C14H19NO.C13H19NO.C11H14O2.C10H11NO.2C9H10O.C8H7NO2.4C5H12/c1-13(2,3)10-5-4-6-11-12(10)16-14(7-8-14)9-15-11;1-13(2,3)10-6-5-7-11-12(10)15-9-8-14(11)4;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11-9-5-3-2-4-8(9)6-7-10(11)12;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-9-6-4-2-3-5-7(6)11-8(9)10;4*1-5(2,3)4/h4-6,15H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;4-6H,7H2,1-3H3;2-5H,6-7H2,1H3;1-2,4,6H,3,5,7H2;1-4H,5-7H2;2-5H,1H3;4*1-4H3
• InChIKey: LSHKDUMFJRLMTH-UHFFFAOYSA-N
• XLogP: 23.55
• TPSA: 126.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.16
LogP ≤ 5	23.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one?

The IUPAC name of 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one (CID 167615772) is 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one?

The canonical SMILES for 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CC(C)(C)c1cccc2c1OCO2.CN1C(=O)CCc2ccccc21.CN1CCOc2c1cccc2C(C)(C)C.Cn1c(=O)oc2ccccc21.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCOC2.

What is the InChIKey of 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one?

The InChIKey is LSHKDUMFJRLMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C13H19NO.C11H14O2.C10H11NO.2C9H10O.C8H7NO2.4C5H12/c1-13(2,3)10-5-4-6-11-12(10)16-14(7-8-14)9-15-11;1-13(2,3)10-6-5-7-11-12(10)15-9-8-14(11)4;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11-9-5-3-2-4-8(9)6-7-10(11)12;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-9-6-4-2-3-5-7(6)11-8(9)10;4*1-5(2,3)4/h4-6,15H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;4-6H,7H2,1-3H3;2-5H,6-7H2,1H3;1-2,4,6H,3,5,7H2;1-4H,5-7H2;2-5H,1H3;4*1-4H3.

What are the key properties of 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one?

4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 1468.16 g/mol, XLogP of 23.55, 0 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;tetrakis(2,2-dimethylpropane);3-methyl-1,3-benzoxazol-2-one;1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 167615772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).