2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

C20H30BBrO4 — CID 142450911

IUPAC2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESC=C(C)Br.COC(=O)C(C)(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H25BO4.C3H5Br/c1-15(2,14(19)20-7)12-9-8-10-13(11-12)18-21-16(3,4)17(5,6)22-18;1-3(2)4/h8-11H,1-7H3;1H2,2H3
InChIKeyKEXJUNGUDOLIKP-UHFFFAOYSA-N
MW425.17 g/mol
LogP4.35
Rot. Bonds3

About 2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate

2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (PubChem CID 142450911) has the molecular formula C20H30BBrO4 and a molecular weight of 425.17 g/mol. Its IUPAC name is 2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Name2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
PubChem CID142450911
Molecular FormulaC20H30BBrO4
Molecular Weight425.17 g/mol
Exact Mass424.14
IUPAC Name2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
SMILESC=C(C)Br.COC(=O)C(C)(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H25BO4.C3H5Br/c1-15(2,14(19)20-7)12-9-8-10-13(11-12)18-21-16(3,4)17(5,6)22-18;1-3(2)4/h8-11H,1-7H3;1H2,2H3
InChIKeyKEXJUNGUDOLIKP-UHFFFAOYSA-N
XLogP4.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.17
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-oxo-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 123419107
N-(2-phenylpropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 175129057
bis[bis(phosphanyl)phosphanyl]-(diphosphanyl)phosphane;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2,4,6-trimethyl-N-[5-(trifluoromethyl)furan-2-yl]benzenesulfonamide
CID 162183036
2-(bromomethyl)-1-benzofuran;(4-bromophenyl)methanamine;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate;2-methylnaphthalene-1-sulfonyl chloride
CID 160686893
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
CID 116989106
2-(3-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123255312
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-en-2-one
CID 156757981
methyl 3-(2-methoxypropan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 123136375
tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 53400604
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
tert-butyl [(E)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl] carbonate
CID 154723296

Frequently Asked Questions

What is the IUPAC name of 2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The IUPAC name of 2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate (CID 142450911) is 2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate.
What is the SMILES notation for 2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The canonical SMILES for 2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is C=C(C)Br.COC(=O)C(C)(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
The InChIKey is KEXJUNGUDOLIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4.C3H5Br/c1-15(2,14(19)20-7)12-9-8-10-13(11-12)18-21-16(3,4)17(5,6)22-18;1-3(2)4/h8-11H,1-7H3;1H2,2H3.
What are the key properties of 2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate?
2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate has a molecular weight of 425.17 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoprop-1-ene;methyl 2-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate is sourced from PubChem (CID 142450911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).