2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H22BBrO3 — CID 163580215

IUPAC2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(/C=C\c1oc2ccc(Br)cc2c1C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H22BBrO3/c1-12(20-23-18(3,4)19(5,6)24-20)7-9-16-13(2)15-11-14(21)8-10-17(15)22-16/h7-11H,1H2,2-6H3/b9-7-
InChIKeyGGXLAAHXBHASJX-CLFYSBASSA-N
MW389.10 g/mol
LogP5.70
Rot. Bonds3

About 2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163580215) has the molecular formula C19H22BBrO3 and a molecular weight of 389.10 g/mol. Its IUPAC name is 2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163580215
Molecular FormulaC19H22BBrO3
Molecular Weight389.10 g/mol
Exact Mass388.08
IUPAC Name2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(/C=C\c1oc2ccc(Br)cc2c1C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H22BBrO3/c1-12(20-23-18(3,4)19(5,6)24-20)7-9-16-13(2)15-11-14(21)8-10-17(15)22-16/h7-11H,1H2,2-6H3/b9-7-
InChIKeyGGXLAAHXBHASJX-CLFYSBASSA-N
XLogP5.70
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.10
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

5-bromo-3-methyl-2-prop-1-en-2-yl-1-benzofuran
CID 143831070
4,4,5,5-tetramethyl-2-penta-1,3-dien-2-yl-1,3,2-dioxaborolane
CID 123806894
2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran
CID 138612128
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
5-bromo-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802379
(5-bromofuran-2-yl)-(5-bromo-3-methyl-1-benzofuran-2-yl)methanamine
CID 104653863
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-bromophenyl)methanone
CID 28880631
5-bromo-2-methyl-3-[(S)-phenylsulfinyl]-1-benzofuran
CID 139072564
(5-bromofuran-2-yl)-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 113437676
4-bromo-2-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenol
CID 171114285
3-(3-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802337

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163580215) is 2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(/C=C\c1oc2ccc(Br)cc2c1C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GGXLAAHXBHASJX-CLFYSBASSA-N. The full InChI is InChI=1S/C19H22BBrO3/c1-12(20-23-18(3,4)19(5,6)24-20)7-9-16-13(2)15-11-14(21)8-10-17(15)22-16/h7-11H,1H2,2-6H3/b9-7-.
What are the key properties of 2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 389.10 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-4-(5-bromo-3-methyl-1-benzofuran-2-yl)buta-1,3-dien-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163580215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).