(3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid

C13H18BClO3 — CID 139965246

IUPAC(3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid
SMILESC=CCOc1c(B(O)O)cc(Cl)cc1C(C)(C)C
InChIInChI=1S/C13H18BClO3/c1-5-6-18-12-10(13(2,3)4)7-9(15)8-11(12)14(16)17/h5,7-8,16-17H,1,6H2,2-4H3
InChIKeyBDFWAWBKYKXAMH-UHFFFAOYSA-N
MW268.55 g/mol
LogP1.88
Rot. Bonds4

About (3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid

(3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid (PubChem CID 139965246) has the molecular formula C13H18BClO3 and a molecular weight of 268.55 g/mol. Its IUPAC name is (3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid
PubChem CID139965246
Molecular FormulaC13H18BClO3
Molecular Weight268.55 g/mol
Exact Mass268.10
IUPAC Name(3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid
SMILESC=CCOc1c(B(O)O)cc(Cl)cc1C(C)(C)C
InChIInChI=1S/C13H18BClO3/c1-5-6-18-12-10(13(2,3)4)7-9(15)8-11(12)14(16)17/h5,7-8,16-17H,1,6H2,2-4H3
InChIKeyBDFWAWBKYKXAMH-UHFFFAOYSA-N
XLogP1.88
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.55
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-5-chloro-3-(cyclopenta-1,4-dien-1-ylmethyl)-2-prop-2-enoxybenzene
CID 18347356
(3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol
CID 145376222
(3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid
CID 139964809
chloro-(3,5-ditert-butyl-2-prop-2-enoxyphenyl)-dimethylsilane
CID 18347404
1-tert-butyl-5-methyl-2-prop-2-enoxy-3-prop-2-enylbenzene
CID 50888521
(2-butoxy-3,5-ditert-butylphenyl)boronic acid
CID 22345412
(3-tert-butyl-5-methyl-2-prop-2-enoxyphenyl)-chloro-ethyl-methylsilane
CID 69230383
5-chloro-1-methyl-2-prop-2-enoxy-3-prop-1-en-2-ylbenzene
CID 134877794
1-tert-butyl-2-prop-2-enoxybenzene
CID 637356
CID 69229628
CID 69229628
(3-tert-butyl-5-methyl-2-prop-2-enoxyphenyl)-(chloromethyl)-phenylsilane
CID 131729331
1-tert-butyl-2-[(4-chlorophenyl)methoxy]-5-methyl-3-prop-2-enylbenzene
CID 50888459

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid?
The IUPAC name of (3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid (CID 139965246) is (3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid.
What is the SMILES notation for (3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid?
The canonical SMILES for (3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid is C=CCOc1c(B(O)O)cc(Cl)cc1C(C)(C)C.
What is the InChIKey of (3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid?
The InChIKey is BDFWAWBKYKXAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BClO3/c1-5-6-18-12-10(13(2,3)4)7-9(15)8-11(12)14(16)17/h5,7-8,16-17H,1,6H2,2-4H3.
What are the key properties of (3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid?
(3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid has a molecular weight of 268.55 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-5-chloro-2-prop-2-enoxyphenyl)boronic acid is sourced from PubChem (CID 139965246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).