ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate

C42H48BBrO10 — CID 161038182

IUPACethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(C(=O)OC)cc1C.CCOC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.COC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C18H18O4.C15H21BO4.C9H9BrO2/c1-4-22-18(20)16-8-6-5-7-15(16)14-10-9-13(11-12(14)2)17(19)21-3;1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16;1-6-5-7(9(11)12-2)3-4-8(6)10/h5-11H,4H2,1-3H3;7-10H,6H2,1-5H3;3-5H,1-2H3
InChIKeyUANKQFZSALFQLX-UHFFFAOYSA-N
MW803.55 g/mol
LogP8.33
Rot. Bonds8

About ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate

ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate (PubChem CID 161038182) has the molecular formula C42H48BBrO10 and a molecular weight of 803.55 g/mol. Its IUPAC name is ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate
PubChem CID161038182
Molecular FormulaC42H48BBrO10
Molecular Weight803.55 g/mol
Exact Mass802.25
IUPAC Nameethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(C(=O)OC)cc1C.CCOC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.COC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C18H18O4.C15H21BO4.C9H9BrO2/c1-4-22-18(20)16-8-6-5-7-15(16)14-10-9-13(11-12(14)2)17(19)21-3;1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16;1-6-5-7(9(11)12-2)3-4-8(6)10/h5-11H,4H2,1-3H3;7-10H,6H2,1-5H3;3-5H,1-2H3
InChIKeyUANKQFZSALFQLX-UHFFFAOYSA-N
XLogP8.33
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.55
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate with MolForge

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Related Compounds

[(1S,2S)-2-ethenyl-2,6-dimethyl-1-naphthalen-2-ylhept-5-enyl] 4-bromobenzoate
CID 12173037
Methyl 2-(4-bromophenyl)-5-[2-(4-bromophenyl)benzoyl]benzoate
CID 135024629
[(4R)-4-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-phenylbutyl] 4-bromobenzoate
CID 12184156
Propan-2-yl 2-bromo-6-(3-bromo-5-phenyl-2-propan-2-yloxycarbonylphenyl)-4-phenylbenzoate
CID 101421140
Tetrabutyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate
CID 101887285
Ethyl 2-(9-bromopyren-4-yl)benzoate
CID 122205029
Bis(2-methylpropyl) 4,10-dibromoperylene-3,9-dicarboxylate
CID 13750326
Methyl 4-bromo-3-methylbenzoate;methyl 3-methyl-4-[2-(trifluoromethyl)phenyl]benzoate
CID 67528802
[3,4-Bis(trifluoromethyl)phenyl]methanol;[4-bromo-3-(trifluoromethyl)phenyl]methanol;methyl 3,4-bis(trifluoromethyl)benzoate;methyl 4-bromo-3-(trifluoromethyl)benzoate
CID 157552108
5-Bromo-4-methyl-2-(trifluoromethyl)benzoic acid;2-bromo-5-(trifluoromethyl)terephthalic acid;ditert-butyl 2-bromo-5-(trifluoromethyl)benzene-1,4-dicarboxylate;4-methyl-2-(trifluoromethyl)benzoic acid
CID 158947512
3,4'-Bis[2-(4-bromophenyl)-2-oxoethyl] [1,1'-biphenyl]-3,4'-dicarboxylate
CID 5129767
methyl 6-[(R)-(4-bromobenzoyl)oxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylate
CID 10555322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate?
The IUPAC name of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate (CID 161038182) is ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate.
What is the SMILES notation for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate?
The canonical SMILES for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate is CCOC(=O)c1ccccc1-c1ccc(C(=O)OC)cc1C.CCOC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.COC(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate?
The InChIKey is UANKQFZSALFQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4.C15H21BO4.C9H9BrO2/c1-4-22-18(20)16-8-6-5-7-15(16)14-10-9-13(11-12(14)2)17(19)21-3;1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16;1-6-5-7(9(11)12-2)3-4-8(6)10/h5-11H,4H2,1-3H3;7-10H,6H2,1-5H3;3-5H,1-2H3.
What are the key properties of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate?
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate has a molecular weight of 803.55 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;methyl 4-bromo-3-methylbenzoate;methyl 4-(2-ethoxycarbonylphenyl)-3-methylbenzoate is sourced from PubChem (CID 161038182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).