4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C77H97NO8 — CID 160897680

IUPAC4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCC(C)(C)Cc1cccc2c1OC(C)(C)O2.CC(C)(C)Cc1cccc2c1OC(C)(CCc1ccccc1)O2.CC(C)(C)Cc1cccc2c1OC(C)(CCc1ccccc1)O2.Cc1ccc2c(c1)OCCN2C(=O)c1cccc(CC(C)(C)C)c1
InChIInChI=1S/C21H25NO2.2C21H26O2.C14H20O2/c1-15-8-9-18-19(12-15)24-11-10-22(18)20(23)17-7-5-6-16(13-17)14-21(2,3)4;2*1-20(2,3)15-17-11-8-12-18-19(17)23-21(4,22-18)14-13-16-9-6-5-7-10-16;1-13(2,3)9-10-7-6-8-11-12(10)16-14(4,5)15-11/h5-9,12-13H,10-11,14H2,1-4H3;2*5-12H,13-15H2,1-4H3;6-8H,9H2,1-5H3
InChIKeySPBYINFPRDYLGL-UHFFFAOYSA-N
MW1164.62 g/mol
LogP19.20
Rot. Bonds11

About 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 160897680) has the molecular formula C77H97NO8 and a molecular weight of 1164.62 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID160897680
Molecular FormulaC77H97NO8
Molecular Weight1164.62 g/mol
Exact Mass1163.72
IUPAC Name4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCC(C)(C)Cc1cccc2c1OC(C)(C)O2.CC(C)(C)Cc1cccc2c1OC(C)(CCc1ccccc1)O2.CC(C)(C)Cc1cccc2c1OC(C)(CCc1ccccc1)O2.Cc1ccc2c(c1)OCCN2C(=O)c1cccc(CC(C)(C)C)c1
InChIInChI=1S/C21H25NO2.2C21H26O2.C14H20O2/c1-15-8-9-18-19(12-15)24-11-10-22(18)20(23)17-7-5-6-16(13-17)14-21(2,3)4;2*1-20(2,3)15-17-11-8-12-18-19(17)23-21(4,22-18)14-13-16-9-6-5-7-10-16;1-13(2,3)9-10-7-6-8-11-12(10)16-14(4,5)15-11/h5-9,12-13H,10-11,14H2,1-4H3;2*5-12H,13-15H2,1-4H3;6-8H,9H2,1-5H3
InChIKeySPBYINFPRDYLGL-UHFFFAOYSA-N
XLogP19.20
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.62
LogP ≤ 519.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone with MolForge

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone;methane
CID 157261848
4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone;methane
CID 158329428
3,4-dimethyl-2,3-dihydro-1-benzofuran;2,4-dimethylisoindole-1,3-dione;4-methyl-1,3-benzodioxole;6-methyl-3H-1,3-benzoxazol-2-one;7-methyl-3H-1,3-benzoxazol-2-one;5-methyl-2,3-dihydro-1,4-benzodioxine;4-methyl-1,3-dihydro-2-benzofuran;4-methyl-2,3-dihydro-1-benzofuran;7-methyl-2,3-dihydro-1-benzofuran;5-methyl-3,4-dihydro-2H-chromene
CID 159037283
N-(1,3-benzodioxol-4-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide;N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(18F)fluoro-N-(2-phenoxyphenyl)acetamide
CID 159097392
4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 159180909
3,4-dihydro-2H-quinolin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 159231988
3,4-dihydro-2H-quinolin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;4-[3-(2,2-dimethylpropyl)benzoyl]piperazin-2-one;4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 160072038
3,4-dihydro-2H-quinolin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 160419133
3,4-dihydro-2H-quinolin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone;methane
CID 160978546
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 161408386
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole;[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 161799029
5-tert-butyl-1,3-benzodioxole;3-tert-butylchromen-4-one;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclobutane];7-tert-butylspiro[2H-1-benzofuran-3,1'-cyclopropane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclobutane];8-tert-butylspiro[2,3-dihydrochromene-4,1'-cyclopropane]
CID 163623172

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 160897680) is 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is CC(C)(C)Cc1cccc2c1OC(C)(C)O2.CC(C)(C)Cc1cccc2c1OC(C)(CCc1ccccc1)O2.CC(C)(C)Cc1cccc2c1OC(C)(CCc1ccccc1)O2.Cc1ccc2c(c1)OCCN2C(=O)c1cccc(CC(C)(C)C)c1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is SPBYINFPRDYLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.2C21H26O2.C14H20O2/c1-15-8-9-18-19(12-15)24-11-10-22(18)20(23)17-7-5-6-16(13-17)14-21(2,3)4;2*1-20(2,3)15-17-11-8-12-18-19(17)23-21(4,22-18)14-13-16-9-6-5-7-10-16;1-13(2,3)9-10-7-6-8-11-12(10)16-14(4,5)15-11/h5-9,12-13H,10-11,14H2,1-4H3;2*5-12H,13-15H2,1-4H3;6-8H,9H2,1-5H3.
What are the key properties of 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 1164.62 g/mol, XLogP of 19.20, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 160897680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).