1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene

C98H156F4O13 — CID 160661727

IUPAC1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene
SMILESC.COCCO[C@@H](CC(C)C)c1cc(F)ccc1OC.COc1ccc(F)cc1[C@H](CC(C)C)OCC(C)(C)C.COc1ccc(F)cc1[C@H](CC(C)C)OCC(C)C.COc1ccc(F)cc1[C@H](CC(C)C)OCC(C)C.COc1ccccc1[C@H](CC(C)C)OC(C)C.COc1ccccc1[C@H](CC(C)C)OC1CCCCC1
InChIInChI=1S/C18H28O2.C17H27FO2.2C16H25FO2.C15H23FO3.C15H24O2.CH4/c1-14(2)13-18(20-15-9-5-4-6-10-15)16-11-7-8-12-17(16)19-3;1-12(2)9-16(20-11-17(3,4)5)14-10-13(18)7-8-15(14)19-6;2*1-11(2)8-16(19-10-12(3)4)14-9-13(17)6-7-15(14)18-5;1-11(2)9-15(19-8-7-17-3)13-10-12(16)5-6-14(13)18-4;1-11(2)10-15(17-12(3)4)13-8-6-7-9-14(13)16-5;/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3;7-8,10,12,16H,9,11H2,1-6H3;2*6-7,9,11-12,16H,8,10H2,1-5H3;5-6,10-11,15H,7-9H2,1-4H3;6-9,11-12,15H,10H2,1-5H3;1H4/t18-;3*16-;2*15-;/m000000./s1
InChIKeyRLTJBIBGXPCIRV-XPWGCVAGSA-N
MW1618.30 g/mol
LogP27.73
Rot. Bonds40

About 1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene

1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene (PubChem CID 160661727) has the molecular formula C98H156F4O13 and a molecular weight of 1618.30 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene
PubChem CID160661727
Molecular FormulaC98H156F4O13
Molecular Weight1618.30 g/mol
Exact Mass1617.15
IUPAC Name1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene
SMILESC.COCCO[C@@H](CC(C)C)c1cc(F)ccc1OC.COc1ccc(F)cc1[C@H](CC(C)C)OCC(C)(C)C.COc1ccc(F)cc1[C@H](CC(C)C)OCC(C)C.COc1ccc(F)cc1[C@H](CC(C)C)OCC(C)C.COc1ccccc1[C@H](CC(C)C)OC(C)C.COc1ccccc1[C@H](CC(C)C)OC1CCCCC1
InChIInChI=1S/C18H28O2.C17H27FO2.2C16H25FO2.C15H23FO3.C15H24O2.CH4/c1-14(2)13-18(20-15-9-5-4-6-10-15)16-11-7-8-12-17(16)19-3;1-12(2)9-16(20-11-17(3,4)5)14-10-13(18)7-8-15(14)19-6;2*1-11(2)8-16(19-10-12(3)4)14-9-13(17)6-7-15(14)18-5;1-11(2)9-15(19-8-7-17-3)13-10-12(16)5-6-14(13)18-4;1-11(2)10-15(17-12(3)4)13-8-6-7-9-14(13)16-5;/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3;7-8,10,12,16H,9,11H2,1-6H3;2*6-7,9,11-12,16H,8,10H2,1-5H3;5-6,10-11,15H,7-9H2,1-4H3;6-9,11-12,15H,10H2,1-5H3;1H4/t18-;3*16-;2*15-;/m000000./s1
InChIKeyRLTJBIBGXPCIRV-XPWGCVAGSA-N
XLogP27.73
TPSA119.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001618.30
LogP ≤ 527.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene with MolForge

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Related Compounds

2-[(1S)-1-cyclohexyloxy-3-methylbutyl]-4-fluoro-1-methoxybenzene;1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-ethoxy-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(4-methylidenecyclohexyl)oxybutyl]benzene;tris(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene;2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutoxy]ethanol;2-[4-fluoro-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]phenoxy]ethanol;methane
CID 159606490
2-[(1S)-1-cyclohexyloxy-3-methylbutyl]-4-fluoro-1-(2-methoxyethoxy)benzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;4-fluoro-1-methoxy-2-[(1S)-1-(3-methoxypropoxy)-3-methylbutyl]benzene;4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-prop-2-enoxybutyl]benzene;2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutoxy]-N,N-dimethylethanamine;3-[(1S)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutoxy]propanamide;3-[[4-fluoro-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]phenoxy]methyl]oxetane
CID 159557280
2-[(1S)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutoxy]ethanol
CID 129227461
N-[2-(2-methoxyethoxy)-2-(2-methoxyphenyl)ethyl]propan-2-amine
CID 62108685
N-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]propan-1-amine
CID 62106999
N-[2-cyclohexyloxy-2-(2-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 62106464
[2-cyclohexyl-1-(5-fluoro-2-methoxyphenyl)ethyl]hydrazine
CID 105330836
(R)-cyclohexyl-(5-fluoro-2-methoxyphenyl)methanamine
CID 93023442
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-(methylamino)ethoxy]-2-methylpropan-2-ol
CID 129176050
ethyl 4-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethoxy]cyclohexane-1-carboxylate
CID 129176513
ethyl 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-2-hydroxy-5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-oxo-2H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 129227494
(2R)-3-[(1S)-1-(5-fluoro-2-methoxyphenyl)propoxy]-2-methylpropanenitrile
CID 163904685

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene?
The IUPAC name of 1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene (CID 160661727) is 1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene.
What is the SMILES notation for 1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene?
The canonical SMILES for 1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene is C.COCCO[C@@H](CC(C)C)c1cc(F)ccc1OC.COc1ccc(F)cc1[C@H](CC(C)C)OCC(C)(C)C.COc1ccc(F)cc1[C@H](CC(C)C)OCC(C)C.COc1ccc(F)cc1[C@H](CC(C)C)OCC(C)C.COc1ccccc1[C@H](CC(C)C)OC(C)C.COc1ccccc1[C@H](CC(C)C)OC1CCCCC1.
What is the InChIKey of 1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene?
The InChIKey is RLTJBIBGXPCIRV-XPWGCVAGSA-N. The full InChI is InChI=1S/C18H28O2.C17H27FO2.2C16H25FO2.C15H23FO3.C15H24O2.CH4/c1-14(2)13-18(20-15-9-5-4-6-10-15)16-11-7-8-12-17(16)19-3;1-12(2)9-16(20-11-17(3,4)5)14-10-13(18)7-8-15(14)19-6;2*1-11(2)8-16(19-10-12(3)4)14-9-13(17)6-7-15(14)18-5;1-11(2)9-15(19-8-7-17-3)13-10-12(16)5-6-14(13)18-4;1-11(2)10-15(17-12(3)4)13-8-6-7-9-14(13)16-5;/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3;7-8,10,12,16H,9,11H2,1-6H3;2*6-7,9,11-12,16H,8,10H2,1-5H3;5-6,10-11,15H,7-9H2,1-4H3;6-9,11-12,15H,10H2,1-5H3;1H4/t18-;3*16-;2*15-;/m000000./s1.
What are the key properties of 1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene?
1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene has a molecular weight of 1618.30 g/mol, XLogP of 27.73, 40 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexyloxy-3-methylbutyl]-2-methoxybenzene;2-[(1S)-1-(2,2-dimethylpropoxy)-3-methylbutyl]-4-fluoro-1-methoxybenzene;4-fluoro-1-methoxy-2-[(1S)-1-(2-methoxyethoxy)-3-methylbutyl]benzene;bis(4-fluoro-1-methoxy-2-[(1S)-3-methyl-1-(2-methylpropoxy)butyl]benzene);methane;1-methoxy-2-[(1S)-3-methyl-1-propan-2-yloxybutyl]benzene is sourced from PubChem (CID 160661727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).