methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid

C58H52BBrF6O8 — CID 158223816

IUPACmethyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid
SMILESCC#C[C@@H](CC(=O)OC)c1ccc(OC2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.CC#C[C@@H](CC(=O)OC)c1ccc(OC2CCc3cc(Br)ccc32)cc1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H25F3O3.C22H21BrO3.C7H6BF3O2/c1-3-4-21(18-28(33)34-2)20-7-13-25(14-8-20)35-27-16-10-23-17-22(9-15-26(23)27)19-5-11-24(12-6-19)29(30,31)32;1-3-4-16(14-22(24)25-2)15-5-9-19(10-6-15)26-21-12-7-17-13-18(23)8-11-20(17)21;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h5-9,11-15,17,21,27H,10,16,18H2,1-2H3;5-6,8-11,13,16,21H,7,12,14H2,1-2H3;1-4,12-13H/t21-,27?;16-,21?;/m00./s1
InChIKeyGDOGMMRXOLMZDN-RXYXRTBLSA-N
MW1081.75 g/mol
LogP12.68
Rot. Bonds12

About methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid

methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 158223816) has the molecular formula C58H52BBrF6O8 and a molecular weight of 1081.75 g/mol. Its IUPAC name is methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Namemethyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid
PubChem CID158223816
Molecular FormulaC58H52BBrF6O8
Molecular Weight1081.75 g/mol
Exact Mass1080.28
IUPAC Namemethyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid
SMILESCC#C[C@@H](CC(=O)OC)c1ccc(OC2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.CC#C[C@@H](CC(=O)OC)c1ccc(OC2CCc3cc(Br)ccc32)cc1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H25F3O3.C22H21BrO3.C7H6BF3O2/c1-3-4-21(18-28(33)34-2)20-7-13-25(14-8-20)35-27-16-10-23-17-22(9-15-26(23)27)19-5-11-24(12-6-19)29(30,31)32;1-3-4-16(14-22(24)25-2)15-5-9-19(10-6-15)26-21-12-7-17-13-18(23)8-11-20(17)21;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h5-9,11-15,17,21,27H,10,16,18H2,1-2H3;5-6,8-11,13,16,21H,7,12,14H2,1-2H3;1-4,12-13H/t21-,27?;16-,21?;/m00./s1
InChIKeyGDOGMMRXOLMZDN-RXYXRTBLSA-N
XLogP12.68
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.75
LogP ≤ 512.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid (CID 158223816) is methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid is CC#C[C@@H](CC(=O)OC)c1ccc(OC2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.CC#C[C@@H](CC(=O)OC)c1ccc(OC2CCc3cc(Br)ccc32)cc1.OB(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is GDOGMMRXOLMZDN-RXYXRTBLSA-N. The full InChI is InChI=1S/C29H25F3O3.C22H21BrO3.C7H6BF3O2/c1-3-4-21(18-28(33)34-2)20-7-13-25(14-8-20)35-27-16-10-23-17-22(9-15-26(23)27)19-5-11-24(12-6-19)29(30,31)32;1-3-4-16(14-22(24)25-2)15-5-9-19(10-6-15)26-21-12-7-17-13-18(23)8-11-20(17)21;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h5-9,11-15,17,21,27H,10,16,18H2,1-2H3;5-6,8-11,13,16,21H,7,12,14H2,1-2H3;1-4,12-13H/t21-,27?;16-,21?;/m00./s1.
What are the key properties of methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid?
methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 1081.75 g/mol, XLogP of 12.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 158223816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).