4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C78H87B4BrF4O16 — CID 157389473

IUPAC4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.Cc1cc(CBr)ccc1F.Cc1cc(COC(=O)c2ccc(B(O)O)cc2)ccc1F.Cc1cc(COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccc1F.Cc1cc(COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccc1F
InChIInChI=1S/2C21H24BFO4.C15H14BFO4.C13H17BO4.C8H8BrF/c2*1-14-12-15(6-11-18(14)23)13-25-19(24)16-7-9-17(10-8-16)22-26-20(2,3)21(4,5)27-22;1-10-8-11(2-7-14(10)17)9-21-15(18)12-3-5-13(6-4-12)16(19)20;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;1-6-4-7(5-9)2-3-8(6)10/h2*6-12H,13H2,1-5H3;2-8,19-20H,9H2,1H3;5-8H,1-4H3,(H,15,16);2-4H,5H2,1H3
InChIKeyBLVFZPZQMMPUQG-UHFFFAOYSA-N
MW1479.68 g/mol
LogP13.46
Rot. Bonds15

About 4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 157389473) has the molecular formula C78H87B4BrF4O16 and a molecular weight of 1479.68 g/mol. Its IUPAC name is 4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID157389473
Molecular FormulaC78H87B4BrF4O16
Molecular Weight1479.68 g/mol
Exact Mass1478.55
IUPAC Name4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.Cc1cc(CBr)ccc1F.Cc1cc(COC(=O)c2ccc(B(O)O)cc2)ccc1F.Cc1cc(COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccc1F.Cc1cc(COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccc1F
InChIInChI=1S/2C21H24BFO4.C15H14BFO4.C13H17BO4.C8H8BrF/c2*1-14-12-15(6-11-18(14)23)13-25-19(24)16-7-9-17(10-8-16)22-26-20(2,3)21(4,5)27-22;1-10-8-11(2-7-14(10)17)9-21-15(18)12-3-5-13(6-4-12)16(19)20;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;1-6-4-7(5-9)2-3-8(6)10/h2*6-12H,13H2,1-5H3;2-8,19-20H,9H2,1H3;5-8H,1-4H3,(H,15,16);2-4H,5H2,1H3
InChIKeyBLVFZPZQMMPUQG-UHFFFAOYSA-N
XLogP13.46
TPSA212.04 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.68
LogP ≤ 513.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 157389473) is 4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.Cc1cc(CBr)ccc1F.Cc1cc(COC(=O)c2ccc(B(O)O)cc2)ccc1F.Cc1cc(COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccc1F.Cc1cc(COC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccc1F.
What is the InChIKey of 4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is BLVFZPZQMMPUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24BFO4.C15H14BFO4.C13H17BO4.C8H8BrF/c2*1-14-12-15(6-11-18(14)23)13-25-19(24)16-7-9-17(10-8-16)22-26-20(2,3)21(4,5)27-22;1-10-8-11(2-7-14(10)17)9-21-15(18)12-3-5-13(6-4-12)16(19)20;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;1-6-4-7(5-9)2-3-8(6)10/h2*6-12H,13H2,1-5H3;2-8,19-20H,9H2,1H3;5-8H,1-4H3,(H,15,16);2-4H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 1479.68 g/mol, XLogP of 13.46, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-fluoro-2-methylbenzene;[4-[(4-fluoro-3-methylphenyl)methoxycarbonyl]phenyl]boronic acid;bis((4-fluoro-3-methylphenyl)methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 157389473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).