1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane

C220H291ClF10N4O16 — CID 161107000

IUPAC1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane
SMILESCC(C)(C)CCc1ccc(O)cc1.CC(C)(C)Cc1c(F)c(F)c(F)c(F)c1F.CC(C)(C)Cc1c[nH]c2ccc(F)cc12.CC(C)(C)Cc1c[nH]c2cccc(F)c12.CC(C)(C)Cc1ccc(C(=O)O)cc1.CC(C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.CC(C)(C)Cc1ccc(Cl)cc1.CC(C)(C)Cc1ccc(F)cc1.CC(C)(C)Cc1ccc(O)c(F)c1.CC(C)(C)Cc1ccc(O)c(O)c1.CC(C)(C)Cc1ccc(O)cc1.CC(C)(C)Cc1ccc(O)cc1F.CC(C)(C)Cc1ccc(OCc2ccccc2[N+](=O)[O-])cc1.CC(C)(C)Cc1cccc(O)c1.CCC.CCc1ccc(C(C)=O)cc1.COc1ccc(CC(C)(C)C)cc1.COc1cccc(CC(C)(C)C)c1.Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H21NO3.C18H20O.2C13H16FN.C12H16O2.3C12H18O.C11H15Cl.C11H11F5.2C11H15FO.C11H15F.C11H16O2.2C11H16O.C10H12O.C9H9N.C3H8/c1-18(2,3)12-14-8-10-16(11-9-14)22-13-15-6-4-5-7-17(15)19(20)21;1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;1-13(2,3)7-9-8-15-12-5-4-10(14)6-11(9)12;1-13(2,3)7-9-8-15-11-6-4-5-10(14)12(9)11;1-12(2,3)8-9-4-6-10(7-5-9)11(13)14;1-12(2,3)9-10-5-7-11(13-4)8-6-10;1-12(2,3)9-10-6-5-7-11(8-10)13-4;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)4-5-6(12)8(14)10(16)9(15)7(5)13;1-11(2,3)7-8-4-5-9(13)6-10(8)12;1-11(2,3)7-8-4-5-10(13)9(12)6-8;1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)7-8-4-5-9(12)10(13)6-8;1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)8-9-5-4-6-10(12)7-9;1-3-9-4-6-10(7-5-9)8(2)11;1-7-6-10-9-5-3-2-4-8(7)9;1-3-2/h4-11H,12-13H2,1-3H3;4-12H,13H2,1-3H3;2*4-6,8,15H,7H2,1-3H3;4-7H,8H2,1-3H3,(H,13,14);2*5-8H,9H2,1-4H3;4-7,13H,8-9H2,1-3H3;4-7H,8H2,1-3H3;4H2,1-3H3;2*4-6,13H,7H2,1-3H3;4-7H,8H2,1-3H3;4-6,12-13H,7H2,1-3H3;2*4-7,12H,8H2,1-3H3;4-7H,3H2,1-2H3;2-6,10H,1H3;3H2,1-2H3
InChIKeyUJELQTGVXKVFBB-UHFFFAOYSA-N
MW3473.19 g/mol
LogP62.52
Rot. Bonds28

About 1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane

1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane (PubChem CID 161107000) has the molecular formula C220H291ClF10N4O16 and a molecular weight of 3473.19 g/mol. Its IUPAC name is 1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane.

Molecular Properties

Compound Name1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane
PubChem CID161107000
Molecular FormulaC220H291ClF10N4O16
Molecular Weight3473.19 g/mol
Exact Mass3470.16
IUPAC Name1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane
SMILESCC(C)(C)CCc1ccc(O)cc1.CC(C)(C)Cc1c(F)c(F)c(F)c(F)c1F.CC(C)(C)Cc1c[nH]c2ccc(F)cc12.CC(C)(C)Cc1c[nH]c2cccc(F)c12.CC(C)(C)Cc1ccc(C(=O)O)cc1.CC(C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.CC(C)(C)Cc1ccc(Cl)cc1.CC(C)(C)Cc1ccc(F)cc1.CC(C)(C)Cc1ccc(O)c(F)c1.CC(C)(C)Cc1ccc(O)c(O)c1.CC(C)(C)Cc1ccc(O)cc1.CC(C)(C)Cc1ccc(O)cc1F.CC(C)(C)Cc1ccc(OCc2ccccc2[N+](=O)[O-])cc1.CC(C)(C)Cc1cccc(O)c1.CCC.CCc1ccc(C(C)=O)cc1.COc1ccc(CC(C)(C)C)cc1.COc1cccc(CC(C)(C)C)c1.Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H21NO3.C18H20O.2C13H16FN.C12H16O2.3C12H18O.C11H15Cl.C11H11F5.2C11H15FO.C11H15F.C11H16O2.2C11H16O.C10H12O.C9H9N.C3H8/c1-18(2,3)12-14-8-10-16(11-9-14)22-13-15-6-4-5-7-17(15)19(20)21;1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;1-13(2,3)7-9-8-15-12-5-4-10(14)6-11(9)12;1-13(2,3)7-9-8-15-11-6-4-5-10(14)12(9)11;1-12(2,3)8-9-4-6-10(7-5-9)11(13)14;1-12(2,3)9-10-5-7-11(13-4)8-6-10;1-12(2,3)9-10-6-5-7-11(8-10)13-4;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)4-5-6(12)8(14)10(16)9(15)7(5)13;1-11(2,3)7-8-4-5-9(13)6-10(8)12;1-11(2,3)7-8-4-5-10(13)9(12)6-8;1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)7-8-4-5-9(12)10(13)6-8;1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)8-9-5-4-6-10(12)7-9;1-3-9-4-6-10(7-5-9)8(2)11;1-7-6-10-9-5-3-2-4-8(7)9;1-3-2/h4-11H,12-13H2,1-3H3;4-12H,13H2,1-3H3;2*4-6,8,15H,7H2,1-3H3;4-7H,8H2,1-3H3,(H,13,14);2*5-8H,9H2,1-4H3;4-7,13H,8-9H2,1-3H3;4-7H,8H2,1-3H3;4H2,1-3H3;2*4-6,13H,7H2,1-3H3;4-7H,8H2,1-3H3;4-6,12-13H,7H2,1-3H3;2*4-7,12H,8H2,1-3H3;4-7H,3H2,1-2H3;2-6,10H,1H3;3H2,1-2H3
InChIKeyUJELQTGVXKVFBB-UHFFFAOYSA-N
XLogP62.52
TPSA331.25 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003473.19
LogP ≤ 562.52
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane with MolForge

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Related Compounds

4-chloro-3-propan-2-ylphenol;N-(4-chloro-3-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide;2-fluoro-5-propan-2-ylphenol;4-fluoro-3-propan-2-ylphenol;3-propan-2-ylaniline;4-propan-2-ylbenzene-1,2-diol;4-propan-2-yl-1,3-dihydroindol-2-one;4-propan-2-yl-1H-indole;5-propan-2-yl-1H-indole;3-propan-2-ylphenol;4-propan-2-ylphenol;(3-propan-2-ylphenyl) benzoate;N-(3-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
CID 158217318
1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;4-ethylbenzaldehyde;3-methyl-1H-indole;propane
CID 162245957

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane?
The IUPAC name of 1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane (CID 161107000) is 1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane.
What is the SMILES notation for 1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane?
The canonical SMILES for 1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane is CC(C)(C)CCc1ccc(O)cc1.CC(C)(C)Cc1c(F)c(F)c(F)c(F)c1F.CC(C)(C)Cc1c[nH]c2ccc(F)cc12.CC(C)(C)Cc1c[nH]c2cccc(F)c12.CC(C)(C)Cc1ccc(C(=O)O)cc1.CC(C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.CC(C)(C)Cc1ccc(Cl)cc1.CC(C)(C)Cc1ccc(F)cc1.CC(C)(C)Cc1ccc(O)c(F)c1.CC(C)(C)Cc1ccc(O)c(O)c1.CC(C)(C)Cc1ccc(O)cc1.CC(C)(C)Cc1ccc(O)cc1F.CC(C)(C)Cc1ccc(OCc2ccccc2[N+](=O)[O-])cc1.CC(C)(C)Cc1cccc(O)c1.CCC.CCc1ccc(C(C)=O)cc1.COc1ccc(CC(C)(C)C)cc1.COc1cccc(CC(C)(C)C)c1.Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane?
The InChIKey is UJELQTGVXKVFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3.C18H20O.2C13H16FN.C12H16O2.3C12H18O.C11H15Cl.C11H11F5.2C11H15FO.C11H15F.C11H16O2.2C11H16O.C10H12O.C9H9N.C3H8/c1-18(2,3)12-14-8-10-16(11-9-14)22-13-15-6-4-5-7-17(15)19(20)21;1-18(2,3)13-14-9-11-16(12-10-14)17(19)15-7-5-4-6-8-15;1-13(2,3)7-9-8-15-12-5-4-10(14)6-11(9)12;1-13(2,3)7-9-8-15-11-6-4-5-10(14)12(9)11;1-12(2,3)8-9-4-6-10(7-5-9)11(13)14;1-12(2,3)9-10-5-7-11(13-4)8-6-10;1-12(2,3)9-10-6-5-7-11(8-10)13-4;1-12(2,3)9-8-10-4-6-11(13)7-5-10;1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)4-5-6(12)8(14)10(16)9(15)7(5)13;1-11(2,3)7-8-4-5-9(13)6-10(8)12;1-11(2,3)7-8-4-5-10(13)9(12)6-8;1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)7-8-4-5-9(12)10(13)6-8;1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)8-9-5-4-6-10(12)7-9;1-3-9-4-6-10(7-5-9)8(2)11;1-7-6-10-9-5-3-2-4-8(7)9;1-3-2/h4-11H,12-13H2,1-3H3;4-12H,13H2,1-3H3;2*4-6,8,15H,7H2,1-3H3;4-7H,8H2,1-3H3,(H,13,14);2*5-8H,9H2,1-4H3;4-7,13H,8-9H2,1-3H3;4-7H,8H2,1-3H3;4H2,1-3H3;2*4-6,13H,7H2,1-3H3;4-7H,8H2,1-3H3;4-6,12-13H,7H2,1-3H3;2*4-7,12H,8H2,1-3H3;4-7H,3H2,1-2H3;2-6,10H,1H3;3H2,1-2H3.
What are the key properties of 1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane?
1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane has a molecular weight of 3473.19 g/mol, XLogP of 62.52, 28 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2,2-dimethylpropyl)benzene;4-(3,3-dimethylbutyl)phenol;4-(2,2-dimethylpropyl)benzene-1,2-diol;4-(2,2-dimethylpropyl)benzoic acid;1-(2,2-dimethylpropyl)-4-fluorobenzene;3-(2,2-dimethylpropyl)-4-fluoro-1H-indole;3-(2,2-dimethylpropyl)-5-fluoro-1H-indole;4-(2,2-dimethylpropyl)-2-fluorophenol;4-(2,2-dimethylpropyl)-3-fluorophenol;1-(2,2-dimethylpropyl)-3-methoxybenzene;1-(2,2-dimethylpropyl)-4-methoxybenzene;1-(2,2-dimethylpropyl)-2,3,4,5,6-pentafluorobenzene;3-(2,2-dimethylpropyl)phenol;4-(2,2-dimethylpropyl)phenol;1-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-2-nitrobenzene;[4-(2,2-dimethylpropyl)phenyl]-phenylmethanone;1-(4-ethylphenyl)ethanone;3-methyl-1H-indole;propane is sourced from PubChem (CID 161107000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).