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

C19H26BNO6 — CID 170808507

IUPAC2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid
SMILESCOc1ccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)c(C(=O)O)c1
InChIInChI=1S/C19H26BNO6/c1-12(22)21-11-14(20-26-18(2,3)19(4,5)27-20)9-13-7-8-15(25-6)10-16(13)17(23)24/h7-10H,11H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyLZKCFVGPUGVSMK-UHFFFAOYSA-N
MW375.23 g/mol
LogP2.54
Rot. Bonds6

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

2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid (PubChem CID 170808507) has the molecular formula C19H26BNO6 and a molecular weight of 375.23 g/mol. Its IUPAC name is 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid
PubChem CID170808507
Molecular FormulaC19H26BNO6
Molecular Weight375.23 g/mol
Exact Mass375.19
IUPAC Name2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid
SMILESCOc1ccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)c(C(=O)O)c1
InChIInChI=1S/C19H26BNO6/c1-12(22)21-11-14(20-26-18(2,3)19(4,5)27-20)9-13-7-8-15(25-6)10-16(13)17(23)24/h7-10H,11H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyLZKCFVGPUGVSMK-UHFFFAOYSA-N
XLogP2.54
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808737
N-[3-(2-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808063
5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzoic acid
CID 170808490
N-[3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807581
N-[3-[2-bromo-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808960
N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807823
5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170803850
N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807845
methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-aminobenzoate
CID 170808544
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid
CID 170808762
N-[3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808236
methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate
CID 170808381

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid (CID 170808507) is 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid is COc1ccc(C=C(CNC(C)=O)B2OC(C)(C)C(C)(C)O2)c(C(=O)O)c1.
What is the InChIKey of 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid?
The InChIKey is LZKCFVGPUGVSMK-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(25-6)10-16(13)17(23)24/h7-10H,11H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid?
2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid has a molecular weight of 375.23 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid is sourced from PubChem (CID 170808507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).