3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

C17H25BO4 — CID 170801374

IUPAC3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCCOc1cccc(C=C(CO)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H25BO4/c1-6-20-15-9-7-8-13(11-15)10-14(12-19)18-21-16(2,3)17(4,5)22-18/h7-11,19H,6,12H2,1-5H3
InChIKeyVELZXQGLLAHUFP-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.09
Rot. Bonds5

About 3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (PubChem CID 170801374) has the molecular formula C17H25BO4 and a molecular weight of 304.20 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
PubChem CID170801374
Molecular FormulaC17H25BO4
Molecular Weight304.20 g/mol
Exact Mass304.18
IUPAC Name3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCCOc1cccc(C=C(CO)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H25BO4/c1-6-20-15-9-7-8-13(11-15)10-14(12-19)18-21-16(2,3)17(4,5)22-18/h7-11,19H,6,12H2,1-5H3
InChIKeyVELZXQGLLAHUFP-UHFFFAOYSA-N
XLogP3.09
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.09
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

N-[3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807890
3-(3-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802337
benzyl N-[3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812777
3-(3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802700
2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110430
1-ethoxy-3-(2-methylprop-1-enyl)benzene
CID 139695062
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805559
3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802141
3-(4-bromo-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802351
3-(9,9-dimethylfluoren-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802322

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The IUPAC name of 3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (CID 170801374) is 3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The canonical SMILES for 3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is CCOc1cccc(C=C(CO)B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The InChIKey is VELZXQGLLAHUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4/c1-6-20-15-9-7-8-13(11-15)10-14(12-19)18-21-16(2,3)17(4,5)22-18/h7-11,19H,6,12H2,1-5H3.
What are the key properties of 3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol has a molecular weight of 304.20 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 170801374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).