2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide

C37H40BBrF3NO7 — CID 160509612

IUPAC2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide
SMILESCc1cc(C)c(C(=O)N(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.O=C(O)COc1cccc(Br)c1
InChIInChI=1S/C29H33BF3NO4.C8H7BrO3/c1-18-14-19(2)25(20(3)15-18)26(35)34(17-23-12-13-24(36-23)29(31,32)33)16-21-8-10-22(11-9-21)30-37-27(4,5)28(6,7)38-30;9-6-2-1-3-7(4-6)12-5-8(10)11/h8-15H,16-17H2,1-7H3;1-4H,5H2,(H,10,11)
InChIKeyQSWJBTULCUBSHR-UHFFFAOYSA-N
MW758.44 g/mol
LogP8.28
Rot. Bonds9

About 2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide

2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide (PubChem CID 160509612) has the molecular formula C37H40BBrF3NO7 and a molecular weight of 758.44 g/mol. Its IUPAC name is 2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide
PubChem CID160509612
Molecular FormulaC37H40BBrF3NO7
Molecular Weight758.44 g/mol
Exact Mass757.20
IUPAC Name2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide
SMILESCc1cc(C)c(C(=O)N(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.O=C(O)COc1cccc(Br)c1
InChIInChI=1S/C29H33BF3NO4.C8H7BrO3/c1-18-14-19(2)25(20(3)15-18)26(35)34(17-23-12-13-24(36-23)29(31,32)33)16-21-8-10-22(11-9-21)30-37-27(4,5)28(6,7)38-30;9-6-2-1-3-7(4-6)12-5-8(10)11/h8-15H,16-17H2,1-7H3;1-4H,5H2,(H,10,11)
InChIKeyQSWJBTULCUBSHR-UHFFFAOYSA-N
XLogP8.28
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.44
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide with MolForge

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Related Compounds

methyl 1-(3-bromo-5-fluorophenyl)cyclopropane-1-carboxylate;2-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide
CID 162004221
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-N-(2,4,6-trimethylphenyl)sulfanylmethanamine
CID 142450924
N-[[4-(3-ethylphenyl)phenyl]methyl]-5-fluoro-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-carboxamide
CID 146553373
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
CID 141435206
N-[[4-[3-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide
CID 154647159
2,3-dimethyl-N-[[4-(3-methylsulfanylphenyl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]-1,5-naphthyridine-4-carboxamide
CID 155005466
2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
CID 137433327
3-[[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-ethylamino]propanoic acid
CID 119191630
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid
CID 123612124
1-(2,4-dimethylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanone
CID 58696140
dicesium;sodium;2-(bromomethyl)-5-(trifluoromethyl)furan;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;5-(chloromethyl)-3,4-dihydro-1H-isochromene;hydride;methyl 2-(3-bromophenyl)-2-methylpropanoate;oxido formate
CID 158354259
1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67176153

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide?
The IUPAC name of 2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide (CID 160509612) is 2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide?
The canonical SMILES for 2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide is Cc1cc(C)c(C(=O)N(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.O=C(O)COc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide?
The InChIKey is QSWJBTULCUBSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BF3NO4.C8H7BrO3/c1-18-14-19(2)25(20(3)15-18)26(35)34(17-23-12-13-24(36-23)29(31,32)33)16-21-8-10-22(11-9-21)30-37-27(4,5)28(6,7)38-30;9-6-2-1-3-7(4-6)12-5-8(10)11/h8-15H,16-17H2,1-7H3;1-4H,5H2,(H,10,11).
What are the key properties of 2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide?
2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide has a molecular weight of 758.44 g/mol, XLogP of 8.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)acetic acid;2,4,6-trimethyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzamide is sourced from PubChem (CID 160509612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).