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

C19H26BNO5 — CID 170808253

IUPAC4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
SMILESCC(=O)NCC(=Cc1ccc(C(=O)O)cc1C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BNO5/c1-12-9-15(17(23)24)8-7-14(12)10-16(11-21-13(2)22)20-25-18(3,4)19(5,6)26-20/h7-10H,11H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyJATBXFMTQBEKFS-UHFFFAOYSA-N
MW359.23 g/mol
LogP2.84
Rot. Bonds5

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

4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid (PubChem CID 170808253) has the molecular formula C19H26BNO5 and a molecular weight of 359.23 g/mol. Its IUPAC name is 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
PubChem CID170808253
Molecular FormulaC19H26BNO5
Molecular Weight359.23 g/mol
Exact Mass359.19
IUPAC Name4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
SMILESCC(=O)NCC(=Cc1ccc(C(=O)O)cc1C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BNO5/c1-12-9-15(17(23)24)8-7-14(12)10-16(11-21-13(2)22)20-25-18(3,4)19(5,6)26-20/h7-10H,11H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyJATBXFMTQBEKFS-UHFFFAOYSA-N
XLogP2.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid (CID 170808253) is 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid is CC(=O)NCC(=Cc1ccc(C(=O)O)cc1C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid?
The InChIKey is JATBXFMTQBEKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BNO5/c1-12-9-15(17(23)24)8-7-14(12)10-16(11-21-13(2)22)20-25-18(3,4)19(5,6)26-20/h7-10H,11H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid?
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid has a molecular weight of 359.23 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid is sourced from PubChem (CID 170808253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).