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

C19H26BNO6 — CID 170808505

IUPACmethyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)cc1O
InChIInChI=1S/C19H26BNO6/c1-12(22)21-11-14(20-26-18(2,3)19(4,5)27-20)9-13-7-8-15(16(23)10-13)17(24)25-6/h7-10,23H,11H2,1-6H3,(H,21,22)
InChIKeyAWQURMRYQAAFDH-UHFFFAOYSA-N
MW375.23 g/mol
LogP2.33
Rot. Bonds5

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

methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate (PubChem CID 170808505) has the molecular formula C19H26BNO6 and a molecular weight of 375.23 g/mol. Its IUPAC name is methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate
PubChem CID170808505
Molecular FormulaC19H26BNO6
Molecular Weight375.23 g/mol
Exact Mass375.19
IUPAC Namemethyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)cc1O
InChIInChI=1S/C19H26BNO6/c1-12(22)21-11-14(20-26-18(2,3)19(4,5)27-20)9-13-7-8-15(16(23)10-13)17(24)25-6/h7-10,23H,11H2,1-6H3,(H,21,22)
InChIKeyAWQURMRYQAAFDH-UHFFFAOYSA-N
XLogP2.33
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate 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

5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzamide
CID 170808376
N-[3-(3-tert-butyl-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808485
5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzoic acid
CID 170808490
tert-butyl N-[3-(4-acetyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809873
N-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808584
methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,6-difluorobenzoate
CID 170808701
N-[3-(3-amino-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807697
N-[3-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807382
N-[3-(3-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807578
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170807814
N-[3-(4-hydroxy-3,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807891
N-[3-(4-formyl-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807894

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate (CID 170808505) is methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate is COC(=O)c1ccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)cc1O.
What is the InChIKey of methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate?
The InChIKey is AWQURMRYQAAFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BNO6/c1-12(22)21-11-14(20-26-18(2,3)19(4,5)27-20)9-13-7-8-15(16(23)10-13)17(24)25-6/h7-10,23H,11H2,1-6H3,(H,21,22).
What are the key properties of methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate?
methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate has a molecular weight of 375.23 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-hydroxybenzoate is sourced from PubChem (CID 170808505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).