2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate

C107H139Cl3F5NO14Si — CID 160869449

IUPAC2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate
SMILESC=C(c1ccc(Cl)cc1)c1c(F)cc(C(CC)(O[Si](C)(C)C)C2CCOCC2)cc1C(=O)O.CCC(C)(c1cc(C)cc(F)c1)C1CCOCC1.CCC(O)(c1cc(C)cc(F)c1)C1CCOCC1.CCC(O)(c1cc(C)cc(F)c1)C1CCOCC1.CCCOC(=O)[C@@H](C)[C@H](N)c1ccc(Cl)cc1.CC[C@@](O)(c1cc(C)c(C(=O)c2ccc(Cl)cc2)c(F)c1)C1CCOCC1
InChIInChI=1S/C26H32ClFO4Si.C22H24ClFO3.C16H23FO.2C15H21FO2.C13H18ClNO2/c1-6-26(32-33(3,4)5,19-11-13-31-14-12-19)20-15-22(25(29)30)24(23(28)16-20)17(2)18-7-9-21(27)10-8-18;1-3-22(26,16-8-10-27-11-9-16)17-12-14(2)20(19(24)13-17)21(25)15-4-6-18(23)7-5-15;1-4-16(3,13-5-7-18-8-6-13)14-9-12(2)10-15(17)11-14;2*1-3-15(17,12-4-6-18-7-5-12)13-8-11(2)9-14(16)10-13;1-3-8-17-13(16)9(2)12(15)10-4-6-11(14)7-5-10/h7-10,15-16,19H,2,6,11-14H2,1,3-5H3,(H,29,30);4-7,12-13,16,26H,3,8-11H2,1-2H3;9-11,13H,4-8H2,1-3H3;2*8-10,12,17H,3-7H2,1-2H3;4-7,9,12H,3,8,15H2,1-2H3/t;22-;;;;9-,12-/m.0...0/s1
InChIKeySLOJRJWITDJXNT-HNWNNEFQSA-N
MW1892.72 g/mol
LogP25.64
Rot. Bonds27

About 2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate

2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate (PubChem CID 160869449) has the molecular formula C107H139Cl3F5NO14Si and a molecular weight of 1892.72 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate
PubChem CID160869449
Molecular FormulaC107H139Cl3F5NO14Si
Molecular Weight1892.72 g/mol
Exact Mass1889.90
IUPAC Name2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate
SMILESC=C(c1ccc(Cl)cc1)c1c(F)cc(C(CC)(O[Si](C)(C)C)C2CCOCC2)cc1C(=O)O.CCC(C)(c1cc(C)cc(F)c1)C1CCOCC1.CCC(O)(c1cc(C)cc(F)c1)C1CCOCC1.CCC(O)(c1cc(C)cc(F)c1)C1CCOCC1.CCCOC(=O)[C@@H](C)[C@H](N)c1ccc(Cl)cc1.CC[C@@](O)(c1cc(C)c(C(=O)c2ccc(Cl)cc2)c(F)c1)C1CCOCC1
InChIInChI=1S/C26H32ClFO4Si.C22H24ClFO3.C16H23FO.2C15H21FO2.C13H18ClNO2/c1-6-26(32-33(3,4)5,19-11-13-31-14-12-19)20-15-22(25(29)30)24(23(28)16-20)17(2)18-7-9-21(27)10-8-18;1-3-22(26,16-8-10-27-11-9-16)17-12-14(2)20(19(24)13-17)21(25)15-4-6-18(23)7-5-15;1-4-16(3,13-5-7-18-8-6-13)14-9-12(2)10-15(17)11-14;2*1-3-15(17,12-4-6-18-7-5-12)13-8-11(2)9-14(16)10-13;1-3-8-17-13(16)9(2)12(15)10-4-6-11(14)7-5-10/h7-10,15-16,19H,2,6,11-14H2,1,3-5H3,(H,29,30);4-7,12-13,16,26H,3,8-11H2,1-2H3;9-11,13H,4-8H2,1-3H3;2*8-10,12,17H,3-7H2,1-2H3;4-7,9,12H,3,8,15H2,1-2H3/t;22-;;;;9-,12-/m.0...0/s1
InChIKeySLOJRJWITDJXNT-HNWNNEFQSA-N
XLogP25.64
TPSA222.76 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001892.72
LogP ≤ 525.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate with MolForge

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Related Compounds

2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;3-(4-chlorophenyl)-4-fluoro-6-[2-(oxan-4-yl)butan-2-yl]-3H-2-benzofuran-1-one
CID 159993452
2-(4-chlorobenzoyl)-3-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]benzoic acid;(3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid;ethyl (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]propanoate;ethyl (3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoate
CID 161160384
2-trimethylsilylethyl (2S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 156666601
(2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoic acid;2-trimethylsilylethyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 158652618
2-(trimethyl-λ4-sulfanyl)ethyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 170152204
prop-2-enyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 135281751
5-(2-cyclohexylbutan-2-yl)-1,3-dimethyl-2-[1-(4-methylphenyl)ethenyl]benzene;methanamine
CID 142440895
chlorobenzene;5-chloro-2-[[(1R)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxo-1H-isoindol-2-yl]methyl]benzoic acid
CID 142440794
(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
CID 170204220
2-(4-chlorobenzoyl)-3-fluoro-5-[1-(1-fluorocyclohexyl)-1-hydroxypropyl]benzoic acid
CID 158246202
tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate
CID 145283114
tert-butyl 4-[1-(4-chlorophenyl)-1-hydroxypropyl]piperidine-1-carboxylate
CID 70946864

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate?
The IUPAC name of 2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate (CID 160869449) is 2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate.
What is the SMILES notation for 2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate?
The canonical SMILES for 2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate is C=C(c1ccc(Cl)cc1)c1c(F)cc(C(CC)(O[Si](C)(C)C)C2CCOCC2)cc1C(=O)O.CCC(C)(c1cc(C)cc(F)c1)C1CCOCC1.CCC(O)(c1cc(C)cc(F)c1)C1CCOCC1.CCC(O)(c1cc(C)cc(F)c1)C1CCOCC1.CCCOC(=O)[C@@H](C)[C@H](N)c1ccc(Cl)cc1.CC[C@@](O)(c1cc(C)c(C(=O)c2ccc(Cl)cc2)c(F)c1)C1CCOCC1.
What is the InChIKey of 2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate?
The InChIKey is SLOJRJWITDJXNT-HNWNNEFQSA-N. The full InChI is InChI=1S/C26H32ClFO4Si.C22H24ClFO3.C16H23FO.2C15H21FO2.C13H18ClNO2/c1-6-26(32-33(3,4)5,19-11-13-31-14-12-19)20-15-22(25(29)30)24(23(28)16-20)17(2)18-7-9-21(27)10-8-18;1-3-22(26,16-8-10-27-11-9-16)17-12-14(2)20(19(24)13-17)21(25)15-4-6-18(23)7-5-15;1-4-16(3,13-5-7-18-8-6-13)14-9-12(2)10-15(17)11-14;2*1-3-15(17,12-4-6-18-7-5-12)13-8-11(2)9-14(16)10-13;1-3-8-17-13(16)9(2)12(15)10-4-6-11(14)7-5-10/h7-10,15-16,19H,2,6,11-14H2,1,3-5H3,(H,29,30);4-7,12-13,16,26H,3,8-11H2,1-2H3;9-11,13H,4-8H2,1-3H3;2*8-10,12,17H,3-7H2,1-2H3;4-7,9,12H,3,8,15H2,1-2H3/t;22-;;;;9-,12-/m.0...0/s1.
What are the key properties of 2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate?
2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate has a molecular weight of 1892.72 g/mol, XLogP of 25.64, 27 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)ethenyl]-3-fluoro-5-[1-(oxan-4-yl)-1-trimethylsilyloxypropyl]benzoic acid;(4-chlorophenyl)-[2-fluoro-4-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-6-methylphenyl]methanone;4-[2-(3-fluoro-5-methylphenyl)butan-2-yl]oxane;bis(1-(3-fluoro-5-methylphenyl)-1-(oxan-4-yl)propan-1-ol);propyl (2S,3S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoate is sourced from PubChem (CID 160869449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).