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

C20H25BO3 — CID 170802053

IUPAC3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCc1ccc(C=C(CO)B2OC(C)(C)C(C)(C)O2)c2ccccc12
InChIInChI=1S/C20H25BO3/c1-14-10-11-15(18-9-7-6-8-17(14)18)12-16(13-22)21-23-19(2,3)20(4,5)24-21/h6-12,22H,13H2,1-5H3
InChIKeyPTJGBRKPEJHTEG-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.16
Rot. Bonds3

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

3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (PubChem CID 170802053) has the molecular formula C20H25BO3 and a molecular weight of 324.23 g/mol. Its IUPAC name is 3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
PubChem CID170802053
Molecular FormulaC20H25BO3
Molecular Weight324.23 g/mol
Exact Mass324.19
IUPAC Name3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCc1ccc(C=C(CO)B2OC(C)(C)C(C)(C)O2)c2ccccc12
InChIInChI=1S/C20H25BO3/c1-14-10-11-15(18-9-7-6-8-17(14)18)12-16(13-22)21-23-19(2,3)20(4,5)24-21/h6-12,22H,13H2,1-5H3
InChIKeyPTJGBRKPEJHTEG-UHFFFAOYSA-N
XLogP4.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.16
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

tert-butyl N-[3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810198
3-(1,2-dihydroacenaphthylen-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802245
benzyl N-[3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813456
3-(4-aminonaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803727
3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801065
3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801511
3-(2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805757
3-(1H-indol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801602
3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801410
3-[4-fluoro-2-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801327
3-(8-methylquinolin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802104
5-bromo-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802379

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The IUPAC name of 3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (CID 170802053) is 3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The canonical SMILES for 3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is Cc1ccc(C=C(CO)B2OC(C)(C)C(C)(C)O2)c2ccccc12.
What is the InChIKey of 3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The InChIKey is PTJGBRKPEJHTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BO3/c1-14-10-11-15(18-9-7-6-8-17(14)18)12-16(13-22)21-23-19(2,3)20(4,5)24-21/h6-12,22H,13H2,1-5H3.
What are the key properties of 3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol has a molecular weight of 324.23 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 170802053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).