cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone

C264H371F4N3O9S — CID 159645128

IUPACcumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone
SMILESC.C.C.C.C.C.C.CC(=O)Nc1ccc(C(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(N)cc1.CC(C)c1ccc(O)cc1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1ccccc1.CCOC(=O)c1ccc(C(C)C)cc1.COC(=O)c1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1C.CSc1ccc(C(C)C)cc1.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C15H16.C12H16O2.C11H15NO.C11H14O2.C11H16O.C11H14O.3C10H13F.C10H11N.C10H14O.C10H14S.9C10H14.C9H11F.C9H13N.C9H12O.C9H12.7CH4/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-4-14-12(13)11-7-5-10(6-8-11)9(2)3;1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)10-5-6-11(12-4)9(3)7-10;1-8(2)10-4-6-11(7-5-10)9(3)12;3*1-7(2)9-4-5-10(11)8(3)6-9;1-8(2)10-5-3-9(7-11)4-6-10;2*1-8(2)9-4-6-10(11-3)7-5-9;5*1-8(2)10-6-4-9(3)5-7-10;4*1-8(2)10-6-4-5-9(3)7-10;3*1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;;;;;;;/h3-12H,1-2H3;5-9H,4H2,1-3H3;4-8H,1-3H3,(H,12,13);4-8H,1-3H3;5-8H,1-4H3;4-8H,1-3H3;3*4-7H,1-3H3;3-6,8H,1-2H3;2*4-8H,1-3H3;9*4-8H,1-3H3;3-7H,1-2H3;3-7H,10H2,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3;7*1H4
InChIKeyMQVZWVBPXGKZTE-UHFFFAOYSA-N
MW3838.94 g/mol
LogP80.96
Rot. Bonds34

About cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone

cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone (PubChem CID 159645128) has the molecular formula C264H371F4N3O9S and a molecular weight of 3838.94 g/mol. Its IUPAC name is cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Namecumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone
PubChem CID159645128
Molecular FormulaC264H371F4N3O9S
Molecular Weight3838.94 g/mol
Exact Mass3835.83
IUPAC Namecumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone
SMILESC.C.C.C.C.C.C.CC(=O)Nc1ccc(C(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(N)cc1.CC(C)c1ccc(O)cc1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1ccccc1.CCOC(=O)c1ccc(C(C)C)cc1.COC(=O)c1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1C.CSc1ccc(C(C)C)cc1.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C15H16.C12H16O2.C11H15NO.C11H14O2.C11H16O.C11H14O.3C10H13F.C10H11N.C10H14O.C10H14S.9C10H14.C9H11F.C9H13N.C9H12O.C9H12.7CH4/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-4-14-12(13)11-7-5-10(6-8-11)9(2)3;1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)10-5-6-11(12-4)9(3)7-10;1-8(2)10-4-6-11(7-5-10)9(3)12;3*1-7(2)9-4-5-10(11)8(3)6-9;1-8(2)10-5-3-9(7-11)4-6-10;2*1-8(2)9-4-6-10(11-3)7-5-9;5*1-8(2)10-6-4-9(3)5-7-10;4*1-8(2)10-6-4-5-9(3)7-10;3*1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;;;;;;;/h3-12H,1-2H3;5-9H,4H2,1-3H3;4-8H,1-3H3,(H,12,13);4-8H,1-3H3;5-8H,1-4H3;4-8H,1-3H3;3*4-7H,1-3H3;3-6,8H,1-2H3;2*4-8H,1-3H3;9*4-8H,1-3H3;3-7H,1-2H3;3-7H,10H2,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3;7*1H4
InChIKeyMQVZWVBPXGKZTE-UHFFFAOYSA-N
XLogP80.96
TPSA187.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms281
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003838.94
LogP ≤ 580.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone with MolForge

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Related Compounds

CID 158386603
CID 158386603
2-[[2,6-Difluoro-4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[4-(3-ethylphenyl)-2,6-difluorophenyl]carbamoyl]benzoic acid;2-[[4-(3-ethylsulfanylphenyl)-3-fluorophenyl]carbamoyl]benzoic acid
CID 160336475
5-[(3,5-diethyl-4-methylphenyl)methyl]-1,3-diethyl-2-methylbenzene;dimethyl-bis(4-methylphenoxy)silane;2-(4-methylbenzoyl)oxyethyl 4-methylbenzoate;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylphenyl)benzamide;1-methyl-4-[4-(4-methylphenyl)cyclohexyl]benzene;1-methyl-4-[(4-methylphenyl)disulfanyl]benzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene;4-methyl-1-[4-methyl-2-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)benzene
CID 160817789
cumene;N,N-dimethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylbenzamide;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;heptakis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanol;1-(4-propan-2-ylphenyl)ethanone;2-(4-propan-2-ylphenyl)propan-2-ol;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 160884316
2-acetyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzamide;2-[(4-acetylphenyl)methylcarbamoyl]-4-fluorobenzoic acid;2-[[4-(3-amino-3-oxopropyl)phenyl]carbamoyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[[2-(difluoromethoxy)phenyl]methylcarbamoyl]benzoic acid;bis(2-[(4-methylsulfonylphenyl)methylcarbamoyl]benzoic acid)
CID 160900388
S-(4-benzoylphenyl) 2,2-dimethylbutanethioate;S-(4-benzoylphenyl) 2-methylbutanethioate;2-(2,2-dimethylbutanoyloxy)ethyl 4-phenylbenzoate;2,2-dimethyl-N-(4-phenylphenyl)butanamide;2-(2,6-diphenylphenoxy)ethyl 2,2-dimethylbutanoate;2-(2,6-diphenylphenoxy)ethyl 2-methylbutanoate;methane;2-(2-methylbutanoyloxy)ethyl 4-phenylbenzoate
CID 157077142
lithium;cumene;N,N-dimethyl-4-propan-2-ylaniline;N,N-dimethyl-4-propan-2-ylbenzamide;ethyl 4-propan-2-ylbenzoate;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylphenol;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;N-methyl-4-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzoate;3-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone;2-(3-propan-2-ylphenyl)propan-2-ol;2-(4-propan-2-ylphenyl)propan-2-ol
CID 157513505
3-[Bis[4-(diethylamino)phenyl]methyl]phenol;1-[bis(4-methoxyphenyl)methyl]-3-fluorobenzene;3-[bis(4-methoxyphenyl)methyl]phenol;3-[bis(4-methylsulfanylphenyl)methyl]phenol;4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)methyl]benzoic acid;methanamine
CID 157925357
2-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide
CID 158140088
lithium;cumene;N,N-dimethyl-4-propan-2-ylaniline;ethyl 4-propan-2-ylbenzoate;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylaniline;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-fluoro-5-propan-2-ylphenol;1-methoxy-4-propan-2-ylbenzene;N-methyl-4-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzamide;4-propan-2-ylbenzoate;3-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone
CID 158714143
(4-acetylphenyl) N-phenylcarbamate;ethyl N-(4-acetylphenyl)carbamate;1-(4-hydroxyphenyl)ethanone;methane;methyl 3-acetylbenzoate;1-(4-methylsulfanylphenyl)ethanone;1-(4-phenoxyphenyl)ethanone
CID 158878047
2-tert-butylbenzamide;3-tert-butylbenzamide;4-tert-butylbenzamide;tert-butylbenzene;2-tert-butylbenzonitrile;3-tert-butyl-N,N-dimethylaniline;1-tert-butyl-2-fluorobenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-2-methoxybenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1-tert-butyl-4-methylsulfonylbenzene;1-tert-butyl-3-(methylsulfonylmethyl)benzene;N-(4-tert-butylphenyl)acetamide;1-(3-tert-butylphenyl)propan-2-one
CID 158903478

Frequently Asked Questions

What is the IUPAC name of cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone (CID 159645128) is cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone is C.C.C.C.C.C.C.CC(=O)Nc1ccc(C(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(N)cc1.CC(C)c1ccc(O)cc1.CC(C)c1cccc(-c2ccccc2)c1.CC(C)c1ccccc1.CCOC(=O)c1ccc(C(C)C)cc1.COC(=O)c1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1.COc1ccc(C(C)C)cc1C.CSc1ccc(C(C)C)cc1.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.
What is the InChIKey of cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone?
The InChIKey is MQVZWVBPXGKZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.C12H16O2.C11H15NO.C11H14O2.C11H16O.C11H14O.3C10H13F.C10H11N.C10H14O.C10H14S.9C10H14.C9H11F.C9H13N.C9H12O.C9H12.7CH4/c1-12(2)14-9-6-10-15(11-14)13-7-4-3-5-8-13;1-4-14-12(13)11-7-5-10(6-8-11)9(2)3;1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-8(2)10-5-6-11(12-4)9(3)7-10;1-8(2)10-4-6-11(7-5-10)9(3)12;3*1-7(2)9-4-5-10(11)8(3)6-9;1-8(2)10-5-3-9(7-11)4-6-10;2*1-8(2)9-4-6-10(11-3)7-5-9;5*1-8(2)10-6-4-9(3)5-7-10;4*1-8(2)10-6-4-5-9(3)7-10;3*1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;;;;;;;/h3-12H,1-2H3;5-9H,4H2,1-3H3;4-8H,1-3H3,(H,12,13);4-8H,1-3H3;5-8H,1-4H3;4-8H,1-3H3;3*4-7H,1-3H3;3-6,8H,1-2H3;2*4-8H,1-3H3;9*4-8H,1-3H3;3-7H,1-2H3;3-7H,10H2,1-2H3;3-7,10H,1-2H3;3-8H,1-2H3;7*1H4.
What are the key properties of cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone?
cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone has a molecular weight of 3838.94 g/mol, XLogP of 80.96, 34 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethyl 4-propan-2-ylbenzoate;tris(1-fluoro-2-methyl-4-propan-2-ylbenzene);1-fluoro-4-propan-2-ylbenzene;methane;1-methoxy-2-methyl-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);pentakis(1-methyl-4-propan-2-ylbenzene);methyl 4-propan-2-ylbenzoate;1-methylsulfanyl-4-propan-2-ylbenzene;1-phenyl-3-propan-2-ylbenzene;4-propan-2-ylaniline;4-propan-2-ylbenzonitrile;4-propan-2-ylphenol;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 159645128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).