2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid

C18H25BO6 — CID 170802213

IUPAC2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C=C(CO)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BO6/c1-17(2)18(3,4)25-19(24-17)14(11-20)10-13-8-12(9-16(21)22)6-7-15(13)23-5/h6-8,10,20H,9,11H2,1-5H3,(H,21,22)
InChIKeyJRFCONCNRMOCGS-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.33
Rot. Bonds6

About 2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid

2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid (PubChem CID 170802213) has the molecular formula C18H25BO6 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid
PubChem CID170802213
Molecular FormulaC18H25BO6
Molecular Weight348.20 g/mol
Exact Mass348.17
IUPAC Name2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1C=C(CO)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BO6/c1-17(2)18(3,4)25-19(24-17)14(11-20)10-13-8-12(9-16(21)22)6-7-15(13)23-5/h6-8,10,20H,9,11H2,1-5H3,(H,21,22)
InChIKeyJRFCONCNRMOCGS-UHFFFAOYSA-N
XLogP2.33
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.33
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

[4-methoxy-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]methanol
CID 170803349
N-[3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808236
3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801065
2-[3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-hydroxyphenyl]acetic acid
CID 170806867
3-(2,5-dimethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806610
3-(2-amino-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801546
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenol
CID 170806189
3-(2-fluoro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801315
3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801343
N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807845
5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170801872
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid
CID 170805476

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid (CID 170802213) is 2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1C=C(CO)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid?
The InChIKey is JRFCONCNRMOCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO6/c1-17(2)18(3,4)25-19(24-17)14(11-20)10-13-8-12(9-16(21)22)6-7-15(13)23-5/h6-8,10,20H,9,11H2,1-5H3,(H,21,22).
What are the key properties of 2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid?
2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid has a molecular weight of 348.20 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 170802213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).