1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine — IUPAC name, SMILES, InChIKey & properties

Name: 1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine

1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine (PubChem CID 161450700) has the molecular formula C79H118FNO11S3 and a molecular weight of 1373.01 g/mol. Its IUPAC name is 1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name	1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine
PubChem CID	161450700
Molecular Formula	C79H118FNO11S3
Molecular Weight	1373.01 g/mol
Exact Mass	1371.79
IUPAC Name	1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine
SMILES	CC(C)c1ccc(C2(O)CCCC2)cc1.CC(C)c1ccc(CC(C)(C)O)c(F)c1.CC(C)c1ccc(S(=O)(=O)N2CCCC2)cc1.COCCOc1ccc(C(C)C)cc1OC.Cc1cc(C(C)C)ccc1S(=O)(=O)C(C)C.Cc1cc(S(=O)(=O)C(C)C)ccc1C(C)C
InChI	InChI=1S/C14H20O.C13H19FO.C13H19NO2S.C13H20O3.2C13H20O2S/c1-11(2)12-5-7-13(8-6-12)14(15)9-3-4-10-14;1-9(2)10-5-6-11(12(14)7-10)8-13(3,4)15;1-11(2)12-5-7-13(8-6-12)17(15,16)14-9-3-4-10-14;1-10(2)11-5-6-12(13(9-11)15-4)16-8-7-14-3;1-9(2)13-7-6-12(8-11(13)5)16(14,15)10(3)4;1-9(2)12-6-7-13(11(5)8-12)16(14,15)10(3)4/h5-8,11,15H,3-4,9-10H2,1-2H3;5-7,9,15H,8H2,1-4H3;5-8,11H,3-4,9-10H2,1-2H3;5-6,9-10H,7-8H2,1-4H3;2*6-10H,1-5H3
InChIKey	WAMKMDSBWTVVEQ-UHFFFAOYSA-N
XLogP	18.87
TPSA	173.81 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	20
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.01
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine?

The IUPAC name of 1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine (CID 161450700) is 1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine.

What is the SMILES notation for 1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine?

The canonical SMILES for 1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine is CC(C)c1ccc(C2(O)CCCC2)cc1.CC(C)c1ccc(CC(C)(C)O)c(F)c1.CC(C)c1ccc(S(=O)(=O)N2CCCC2)cc1.COCCOc1ccc(C(C)C)cc1OC.Cc1cc(C(C)C)ccc1S(=O)(=O)C(C)C.Cc1cc(S(=O)(=O)C(C)C)ccc1C(C)C.

What is the InChIKey of 1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine?

The InChIKey is WAMKMDSBWTVVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O.C13H19FO.C13H19NO2S.C13H20O3.2C13H20O2S/c1-11(2)12-5-7-13(8-6-12)14(15)9-3-4-10-14;1-9(2)10-5-6-11(12(14)7-10)8-13(3,4)15;1-11(2)12-5-7-13(8-6-12)17(15,16)14-9-3-4-10-14;1-10(2)11-5-6-12(13(9-11)15-4)16-8-7-14-3;1-9(2)13-7-6-12(8-11(13)5)16(14,15)10(3)4;1-9(2)12-6-7-13(11(5)8-12)16(14,15)10(3)4/h5-8,11,15H,3-4,9-10H2,1-2H3;5-7,9,15H,8H2,1-4H3;5-8,11H,3-4,9-10H2,1-2H3;5-6,9-10H,7-8H2,1-4H3;2*6-10H,1-5H3.

What are the key properties of 1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine?

Where does this data come from?

All data for 1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpropan-2-ol;2-methoxy-1-(2-methoxyethoxy)-4-propan-2-ylbenzene;2-methyl-1-propan-2-yl-4-propan-2-ylsulfonylbenzene;2-methyl-4-propan-2-yl-1-propan-2-ylsulfonylbenzene;1-(4-propan-2-ylphenyl)cyclopentan-1-ol;1-(4-propan-2-ylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 161450700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).