methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C18H25BO5 — CID 178177095

IUPACmethyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCO/C=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OC
InChIInChI=1S/C18H25BO5/c1-7-22-11-10-13-8-9-14(12-15(13)16(20)21-6)19-23-17(2,3)18(4,5)24-19/h8-12H,7H2,1-6H3/b11-10+
InChIKeyHBCZYKFNZKIXLW-ZHACJKMWSA-N
MW332.21 g/mol
LogP2.78
Rot. Bonds5

About methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 178177095) has the molecular formula C18H25BO5 and a molecular weight of 332.21 g/mol. Its IUPAC name is methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID178177095
Molecular FormulaC18H25BO5
Molecular Weight332.21 g/mol
Exact Mass332.18
IUPAC Namemethyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCO/C=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OC
InChIInChI=1S/C18H25BO5/c1-7-22-11-10-13-8-9-14(12-15(13)16(20)21-6)19-23-17(2,3)18(4,5)24-19/h8-12H,7H2,1-6H3/b11-10+
InChIKeyHBCZYKFNZKIXLW-ZHACJKMWSA-N
XLogP2.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Related Compounds

methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 140797231
methyl 2-[(E)-2-ethoxyethenyl]benzoate
CID 146567603
methyl 2-(propan-2-ylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 24822968
ethyl 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 131439092
methyl 2-cyclopropyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142472824
ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 135741445
methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167634515
methyl 3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757982
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
methyl 2-[ethyl(methyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 99771145
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 178177095) is methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCO/C=C/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is HBCZYKFNZKIXLW-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H25BO5/c1-7-22-11-10-13-8-9-14(12-15(13)16(20)21-6)19-23-17(2,3)18(4,5)24-19/h8-12H,7H2,1-6H3/b11-10+.
What are the key properties of methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 332.21 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-ethoxyethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 178177095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).