2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C14H18BClO5 — CID 164895654

IUPAC2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCOc1c(B2OC(C)(C)C(C)(C)O2)ccc(C(=O)O)c1Cl
InChIInChI=1S/C14H18BClO5/c1-13(2)14(3,4)21-15(20-13)9-7-6-8(12(17)18)10(16)11(9)19-5/h6-7H,1-5H3,(H,17,18)
InChIKeyPUXZNIIVBVCJEX-UHFFFAOYSA-N
MW312.56 g/mol
LogP2.35
Rot. Bonds3

About 2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 164895654) has the molecular formula C14H18BClO5 and a molecular weight of 312.56 g/mol. Its IUPAC name is 2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID164895654
Molecular FormulaC14H18BClO5
Molecular Weight312.56 g/mol
Exact Mass312.09
IUPAC Name2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCOc1c(B2OC(C)(C)C(C)(C)O2)ccc(C(=O)O)c1Cl
InChIInChI=1S/C14H18BClO5/c1-13(2)14(3,4)21-15(20-13)9-7-6-8(12(17)18)10(16)11(9)19-5/h6-7H,1-5H3,(H,17,18)
InChIKeyPUXZNIIVBVCJEX-UHFFFAOYSA-N
XLogP2.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-methoxyterephthalic acid
CID 126601706
4-borono-2-chloro-3-methoxybenzoic acid
CID 164895651
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
CID 22171326
2-[(2-methylpropan-2-yl)oxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 73013106
4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
2-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 90189279
2-chloro-3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 131743502
2-hydroxy-3-methoxyterephthalic acid
CID 150906363
4-chloro-5-methoxy-6-methylpyridine-3-carboxylic acid
CID 22937797
2-fluoro-4-(methoxymethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 90408802
2,3-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 127263682

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 164895654) is 2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is COc1c(B2OC(C)(C)C(C)(C)O2)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is PUXZNIIVBVCJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BClO5/c1-13(2)14(3,4)21-15(20-13)9-7-6-8(12(17)18)10(16)11(9)19-5/h6-7H,1-5H3,(H,17,18).
What are the key properties of 2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 312.56 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 164895654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).