methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate

C17H23BO5 — CID 170801741

IUPACmethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1C=C(CO)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BO5/c1-16(2)17(3,4)23-18(22-16)13(11-19)10-12-8-6-7-9-14(12)15(20)21-5/h6-10,19H,11H2,1-5H3
InChIKeyONYZCOFWXHEDTQ-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.48
Rot. Bonds4

About methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate

methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate (PubChem CID 170801741) has the molecular formula C17H23BO5 and a molecular weight of 318.18 g/mol. Its IUPAC name is methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
PubChem CID170801741
Molecular FormulaC17H23BO5
Molecular Weight318.18 g/mol
Exact Mass318.16
IUPAC Namemethyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1C=C(CO)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H23BO5/c1-16(2)17(3,4)23-18(22-16)13(11-19)10-12-8-6-7-9-14(12)15(20)21-5/h6-10,19H,11H2,1-5H3
InChIKeyONYZCOFWXHEDTQ-UHFFFAOYSA-N
XLogP2.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170801929
3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801065
methyl 3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate
CID 170801293
methyl 3-amino-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170802029
methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate
CID 170808381
2-hydroxy-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801306
2-[[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoyl]amino]acetic acid
CID 170804077
3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802053
1-[4-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170801757
N-[3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807581
benzyl N-[3-(2-acetylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812793
3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile
CID 170806934

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate (CID 170801741) is methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate is COC(=O)c1ccccc1C=C(CO)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The InChIKey is ONYZCOFWXHEDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO5/c1-16(2)17(3,4)23-18(22-16)13(11-19)10-12-8-6-7-9-14(12)15(20)21-5/h6-10,19H,11H2,1-5H3.
What are the key properties of methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate has a molecular weight of 318.18 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 170801741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).