ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid

C46H53BBrF9O8 — CID 162018547

IUPACethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid
SMILESCCOC(=O)C(CC(C)C)c1ccc(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1.CCOC(=O)C(CC(C)C)c1ccc(OCC(F)(F)F)c(Br)c1.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C23H24F6O3.C16H20BrF3O3.C7H9BO2/c1-4-31-21(30)19(11-14(2)3)16-7-10-20(32-13-22(24,25)26)18(12-16)15-5-8-17(9-6-15)23(27,28)29;1-4-22-15(21)12(7-10(2)3)11-5-6-14(13(17)8-11)23-9-16(18,19)20;1-6-2-4-7(5-3-6)8(9)10/h5-10,12,14,19H,4,11,13H2,1-3H3;5-6,8,10,12H,4,7,9H2,1-3H3;2-5,9-10H,1H3
InChIKeyYULCVEQIHZNQKA-UHFFFAOYSA-N
MW995.62 g/mol
LogP11.76
Rot. Bonds16

About ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid

ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid (PubChem CID 162018547) has the molecular formula C46H53BBrF9O8 and a molecular weight of 995.62 g/mol. Its IUPAC name is ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Nameethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid
PubChem CID162018547
Molecular FormulaC46H53BBrF9O8
Molecular Weight995.62 g/mol
Exact Mass994.29
IUPAC Nameethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid
SMILESCCOC(=O)C(CC(C)C)c1ccc(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1.CCOC(=O)C(CC(C)C)c1ccc(OCC(F)(F)F)c(Br)c1.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C23H24F6O3.C16H20BrF3O3.C7H9BO2/c1-4-31-21(30)19(11-14(2)3)16-7-10-20(32-13-22(24,25)26)18(12-16)15-5-8-17(9-6-15)23(27,28)29;1-4-22-15(21)12(7-10(2)3)11-5-6-14(13(17)8-11)23-9-16(18,19)20;1-6-2-4-7(5-3-6)8(9)10/h5-10,12,14,19H,4,11,13H2,1-3H3;5-6,8,10,12H,4,7,9H2,1-3H3;2-5,9-10H,1H3
InChIKeyYULCVEQIHZNQKA-UHFFFAOYSA-N
XLogP11.76
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.62
LogP ≤ 511.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid with MolForge

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Related Compounds

ethyl 4-methyl-2-[3-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 58150556
ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 87552934
ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate
CID 58150497
ethyl 2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 88589740
(2S)-2-[3-chloro-4-(2,2,2-trifluoroethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 87554302
ethyl 2-[[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanoate
CID 140561613
ethyl 2-[3-propan-2-ylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]butanoate
CID 58150542
2-[4-(cyclopropylmethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanal
CID 88975610
ethyl 2-(3,4-dichlorophenyl)-4-methylpentanoate
CID 46220930
2-[4-(2,1,3-benzoxadiazol-5-yl)-3-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoic acid
CID 66940365
[4-methyl-2-[4-(trifluoromethyl)phenyl]phenyl] hydrogen carbonate
CID 151936127
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid?
The IUPAC name of ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid (CID 162018547) is ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid.
What is the SMILES notation for ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid?
The canonical SMILES for ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid is CCOC(=O)C(CC(C)C)c1ccc(OCC(F)(F)F)c(-c2ccc(C(F)(F)F)cc2)c1.CCOC(=O)C(CC(C)C)c1ccc(OCC(F)(F)F)c(Br)c1.Cc1ccc(B(O)O)cc1.
What is the InChIKey of ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid?
The InChIKey is YULCVEQIHZNQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6O3.C16H20BrF3O3.C7H9BO2/c1-4-31-21(30)19(11-14(2)3)16-7-10-20(32-13-22(24,25)26)18(12-16)15-5-8-17(9-6-15)23(27,28)29;1-4-22-15(21)12(7-10(2)3)11-5-6-14(13(17)8-11)23-9-16(18,19)20;1-6-2-4-7(5-3-6)8(9)10/h5-10,12,14,19H,4,11,13H2,1-3H3;5-6,8,10,12H,4,7,9H2,1-3H3;2-5,9-10H,1H3.
What are the key properties of ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid?
ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid has a molecular weight of 995.62 g/mol, XLogP of 11.76, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-4-methylpentanoate;ethyl 4-methyl-2-[4-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]pentanoate;(4-methylphenyl)boronic acid is sourced from PubChem (CID 162018547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).