methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid

C52H44BBrO6 — CID 158373284

IUPACmethyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid
SMILESCOC(=O)c1ccc2cc(-c3ccc(CCc4ccccc4)cc3)ccc2c1.COC(=O)c1ccc2cc(Br)ccc2c1.OB(O)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H22O2.C14H13BO2.C12H9BrO2/c1-28-26(27)25-16-15-23-17-22(13-14-24(23)18-25)21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19;16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h2-6,9-18H,7-8H2,1H3;1-11,16-17H;2-7H,1H3/b;7-6+;
InChIKeyGUWQCADJHFDSOR-FPCGKXSPSA-N
MW855.63 g/mol
LogP11.00
Rot. Bonds9

About methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid

methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid (PubChem CID 158373284) has the molecular formula C52H44BBrO6 and a molecular weight of 855.63 g/mol. Its IUPAC name is methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid.

Molecular Properties

Compound Namemethyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid
PubChem CID158373284
Molecular FormulaC52H44BBrO6
Molecular Weight855.63 g/mol
Exact Mass854.24
IUPAC Namemethyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid
SMILESCOC(=O)c1ccc2cc(-c3ccc(CCc4ccccc4)cc3)ccc2c1.COC(=O)c1ccc2cc(Br)ccc2c1.OB(O)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H22O2.C14H13BO2.C12H9BrO2/c1-28-26(27)25-16-15-23-17-22(13-14-24(23)18-25)21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19;16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h2-6,9-18H,7-8H2,1H3;1-11,16-17H;2-7H,1H3/b;7-6+;
InChIKeyGUWQCADJHFDSOR-FPCGKXSPSA-N
XLogP11.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.63
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic 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 methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid?
The IUPAC name of methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid (CID 158373284) is methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid.
What is the SMILES notation for methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid?
The canonical SMILES for methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid is COC(=O)c1ccc2cc(-c3ccc(CCc4ccccc4)cc3)ccc2c1.COC(=O)c1ccc2cc(Br)ccc2c1.OB(O)c1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid?
The InChIKey is GUWQCADJHFDSOR-FPCGKXSPSA-N. The full InChI is InChI=1S/C26H22O2.C14H13BO2.C12H9BrO2/c1-28-26(27)25-16-15-23-17-22(13-14-24(23)18-25)21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19;16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h2-6,9-18H,7-8H2,1H3;1-11,16-17H;2-7H,1H3/b;7-6+;.
What are the key properties of methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid?
methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid has a molecular weight of 855.63 g/mol, XLogP of 11.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromonaphthalene-2-carboxylate;methyl 6-[4-(2-phenylethyl)phenyl]naphthalene-2-carboxylate;[4-[(E)-2-phenylethenyl]phenyl]boronic acid is sourced from PubChem (CID 158373284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).