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

C18H27BO5 — CID 170815892

IUPAC3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H27BO5/c1-6-11-22-14-9-7-13(8-10-14)15(12-16(20)21)19-23-17(2,3)18(4,5)24-19/h7-10,15H,6,11-12H2,1-5H3,(H,20,21)
InChIKeyRKYMUWKAYAKOAW-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.67
Rot. Bonds7

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

3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (PubChem CID 170815892) has the molecular formula C18H27BO5 and a molecular weight of 334.22 g/mol. Its IUPAC name is 3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
PubChem CID170815892
Molecular FormulaC18H27BO5
Molecular Weight334.22 g/mol
Exact Mass334.20
IUPAC Name3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCCCOc1ccc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H27BO5/c1-6-11-22-14-9-7-13(8-10-14)15(12-16(20)21)19-23-17(2,3)18(4,5)24-19/h7-10,15H,6,11-12H2,1-5H3,(H,20,21)
InChIKeyRKYMUWKAYAKOAW-UHFFFAOYSA-N
XLogP3.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 170815876
(3R)-3-amino-3-(4-propoxyphenyl)propanoic acid
CID 2060966
4-amino-3-(4-propoxyphenyl)hexanoic acid
CID 66096290
2-chloro-2-(4-propoxyphenyl)acetic acid
CID 82288302
4-chloro-4-(4-propoxyphenyl)butanoic acid
CID 103440270
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
3-(5-methoxycarbonyl-1H-pyrrol-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815918
ethyl 3-(4-pyrrolidin-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816863
tert-butyl 4-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816724
(3S)-3-[(4-methylbenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7044731

Frequently Asked Questions

What is the IUPAC name of 3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The IUPAC name of 3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (CID 170815892) is 3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The canonical SMILES for 3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is CCCOc1ccc(C(CC(=O)O)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The InChIKey is RKYMUWKAYAKOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO5/c1-6-11-22-14-9-7-13(8-10-14)15(12-16(20)21)19-23-17(2,3)18(4,5)24-19/h7-10,15H,6,11-12H2,1-5H3,(H,20,21).
What are the key properties of 3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid has a molecular weight of 334.22 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is sourced from PubChem (CID 170815892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).