3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

C15H19BCl2O4 — CID 170815789

IUPAC3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCC1(C)OB(C(CC(=O)O)c2cccc(Cl)c2Cl)OC1(C)C
InChIInChI=1S/C15H19BCl2O4/c1-14(2)15(3,4)22-16(21-14)10(8-12(19)20)9-6-5-7-11(17)13(9)18/h5-7,10H,8H2,1-4H3,(H,19,20)
InChIKeyJCBQBNLNVLZRRL-UHFFFAOYSA-N
MW345.03 g/mol
LogP4.18
Rot. Bonds4

About 3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (PubChem CID 170815789) has the molecular formula C15H19BCl2O4 and a molecular weight of 345.03 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
PubChem CID170815789
Molecular FormulaC15H19BCl2O4
Molecular Weight345.03 g/mol
Exact Mass344.08
IUPAC Name3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCC1(C)OB(C(CC(=O)O)c2cccc(Cl)c2Cl)OC1(C)C
InChIInChI=1S/C15H19BCl2O4/c1-14(2)15(3,4)22-16(21-14)10(8-12(19)20)9-6-5-7-11(17)13(9)18/h5-7,10H,8H2,1-4H3,(H,19,20)
InChIKeyJCBQBNLNVLZRRL-UHFFFAOYSA-N
XLogP4.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.03
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-3-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815823
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170815551
3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815806
3-(2-ethynylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815807
3-(2-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815702
3-quinolin-8-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815844
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
3-(2-pyrrolidin-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815668
3-(2-hydroxy-5-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815834
3-(1-benzothiophen-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816036
3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816053

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The IUPAC name of 3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (CID 170815789) is 3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The canonical SMILES for 3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is CC1(C)OB(C(CC(=O)O)c2cccc(Cl)c2Cl)OC1(C)C.
What is the InChIKey of 3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The InChIKey is JCBQBNLNVLZRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BCl2O4/c1-14(2)15(3,4)22-16(21-14)10(8-12(19)20)9-6-5-7-11(17)13(9)18/h5-7,10H,8H2,1-4H3,(H,19,20).
What are the key properties of 3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid has a molecular weight of 345.03 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is sourced from PubChem (CID 170815789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).