cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene

C161H200F7N2O8S2+ — CID 158356123

IUPACcumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene
SMILESCC(C)c1c[nH]c2ccccc12.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc2c(c1)-c1ccccc1C2.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1csc2ccccc12.CC[n+]1cccc(C(C)C)c1.COc1cc(C(C)C)cc(OC)c1OC.COc1cc(C(C)C)cc2c1OCO2.Cc1cc(C(C)C)ccc1C(F)(F)F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1O
InChIInChI=1S/C16H16.2C13H14.C12H18O3.C11H13F3.C11H13N.C11H14O3.C11H12S.C10H11F3.C10H13F.C10H16N.C10H14O.C9H12.C7H10O.C7H10S/c1-11(2)12-7-8-14-9-13-5-3-4-6-15(13)16(14)10-12;2*1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-6-10(13-3)12(15-5)11(7-9)14-4;1-7(2)9-4-5-10(8(3)6-9)11(12,13)14;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-4-9(12-3)11-10(5-8)13-6-14-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)9-4-5-10(11)8(3)6-9;1-4-11-7-5-6-10(8-11)9(2)3;1-7(2)9-4-5-10(11)8(3)6-9;1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-4-3-5-8-7/h3-8,10-11H,9H2,1-2H3;2*3-10H,1-2H3;6-8H,1-5H3;4-7H,1-3H3;3-8,12H,1-2H3;4-5,7H,6H2,1-3H3;3-8H,1-2H3;3-7H,1-2H3;4-7H,1-3H3;5-9H,4H2,1-3H3;4-7,11H,1-3H3;3-8H,1-2H3;2*3-6H,1-2H3/q;;;;;;;;;;+1;;;;
InChIKeyOVEQJWXKSSROOM-UHFFFAOYSA-N
MW2488.50 g/mol
LogP49.26
Rot. Bonds20

About cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene

cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene (PubChem CID 158356123) has the molecular formula C161H200F7N2O8S2+ and a molecular weight of 2488.50 g/mol. Its IUPAC name is cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene.

Molecular Properties

Compound Namecumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene
PubChem CID158356123
Molecular FormulaC161H200F7N2O8S2+
Molecular Weight2488.50 g/mol
Exact Mass2486.46
IUPAC Namecumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene
SMILESCC(C)c1c[nH]c2ccccc12.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc2c(c1)-c1ccccc1C2.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1csc2ccccc12.CC[n+]1cccc(C(C)C)c1.COc1cc(C(C)C)cc(OC)c1OC.COc1cc(C(C)C)cc2c1OCO2.Cc1cc(C(C)C)ccc1C(F)(F)F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1O
InChIInChI=1S/C16H16.2C13H14.C12H18O3.C11H13F3.C11H13N.C11H14O3.C11H12S.C10H11F3.C10H13F.C10H16N.C10H14O.C9H12.C7H10O.C7H10S/c1-11(2)12-7-8-14-9-13-5-3-4-6-15(13)16(14)10-12;2*1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-6-10(13-3)12(15-5)11(7-9)14-4;1-7(2)9-4-5-10(8(3)6-9)11(12,13)14;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-4-9(12-3)11-10(5-8)13-6-14-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)9-4-5-10(11)8(3)6-9;1-4-11-7-5-6-10(8-11)9(2)3;1-7(2)9-4-5-10(11)8(3)6-9;1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-4-3-5-8-7/h3-8,10-11H,9H2,1-2H3;2*3-10H,1-2H3;6-8H,1-5H3;4-7H,1-3H3;3-8,12H,1-2H3;4-5,7H,6H2,1-3H3;3-8H,1-2H3;3-7H,1-2H3;4-7H,1-3H3;5-9H,4H2,1-3H3;4-7,11H,1-3H3;3-8H,1-2H3;2*3-6H,1-2H3/q;;;;;;;;;;+1;;;;
InChIKeyOVEQJWXKSSROOM-UHFFFAOYSA-N
XLogP49.26
TPSA108.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms180
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002488.50
LogP ≤ 549.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene with MolForge

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Related Compounds

cumene;ethane;methane;methoxyethane;propane;5-propan-2-yl-1,3-benzodioxole;bis(2-propan-2-ylfuran);2-propan-2-ylthiophene
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(3S)-3-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
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[(2R)-2-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethyl]azanium
CID 8022812
7-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindole;[2,3-dimethoxy-5-[1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-7-yl]phenyl]methanol;7-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2,3-dihydroindole;4-[1-[(4-methoxyphenyl)methyl]-2,3-dihydroindol-7-yl]-N,N-dimethylaniline;1-[(4-methoxyphenyl)methyl]-7-thiophen-2-yl-2,3-dihydroindole;1-[(4-methoxyphenyl)methyl]-7-[4-(trifluoromethyl)phenyl]-2,3-dihydroindole
CID 158403102
2-bromopropane;1-butyl-4-propan-2-ylbenzene;2-(difluoromethoxy)propane;1-ethyl-2-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoropropane;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;3-propan-2-yloxetane;3-propan-2-yloxyoxetane;1-propan-2-yl-4-propylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 161417149
(3-fluoro-4-methylphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol
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CID 35342946
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CID 97046148
(4R)-4-(1H-indol-3-yl)-4-thiophen-2-ylbutan-2-one
CID 102274489
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CID 26729750
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
CID 93122139

Frequently Asked Questions

What is the IUPAC name of cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene?
The IUPAC name of cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene (CID 158356123) is cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene.
What is the SMILES notation for cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene?
The canonical SMILES for cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene is CC(C)c1c[nH]c2ccccc12.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc2c(c1)-c1ccccc1C2.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1csc2ccccc12.CC[n+]1cccc(C(C)C)c1.COc1cc(C(C)C)cc(OC)c1OC.COc1cc(C(C)C)cc2c1OCO2.Cc1cc(C(C)C)ccc1C(F)(F)F.Cc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1O.
What is the InChIKey of cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene?
The InChIKey is OVEQJWXKSSROOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16.2C13H14.C12H18O3.C11H13F3.C11H13N.C11H14O3.C11H12S.C10H11F3.C10H13F.C10H16N.C10H14O.C9H12.C7H10O.C7H10S/c1-11(2)12-7-8-14-9-13-5-3-4-6-15(13)16(14)10-12;2*1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)9-6-10(13-3)12(15-5)11(7-9)14-4;1-7(2)9-4-5-10(8(3)6-9)11(12,13)14;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-4-9(12-3)11-10(5-8)13-6-14-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)9-4-5-10(11)8(3)6-9;1-4-11-7-5-6-10(8-11)9(2)3;1-7(2)9-4-5-10(11)8(3)6-9;1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-4-3-5-8-7/h3-8,10-11H,9H2,1-2H3;2*3-10H,1-2H3;6-8H,1-5H3;4-7H,1-3H3;3-8,12H,1-2H3;4-5,7H,6H2,1-3H3;3-8H,1-2H3;3-7H,1-2H3;4-7H,1-3H3;5-9H,4H2,1-3H3;4-7,11H,1-3H3;3-8H,1-2H3;2*3-6H,1-2H3/q;;;;;;;;;;+1;;;;.
What are the key properties of cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene?
cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene has a molecular weight of 2488.50 g/mol, XLogP of 49.26, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-ethyl-3-propan-2-ylpyridin-1-ium;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-methoxy-6-propan-2-yl-1,3-benzodioxole;2-methyl-4-propan-2-ylphenol;2-methyl-4-propan-2-yl-1-(trifluoromethyl)benzene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-9H-fluorene;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;bis(1-propan-2-ylnaphthalene);2-propan-2-ylthiophene;1-propan-2-yl-4-(trifluoromethyl)benzene;1,2,3-trimethoxy-5-propan-2-ylbenzene is sourced from PubChem (CID 158356123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).