[3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid

C19H17BO3 — CID 144537251

IUPAC[3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid
SMILESC=C/C=C\c1oc2c(-c3cccc(B(O)O)c3)cccc2c1C
InChIInChI=1S/C19H17BO3/c1-3-4-11-18-13(2)16-9-6-10-17(19(16)23-18)14-7-5-8-15(12-14)20(21)22/h3-12,21-22H,1H2,2H3/b11-4-
InChIKeyZRVMTPAZNCKQLS-WCIBSUBMSA-N
MW304.15 g/mol
LogP3.29
Rot. Bonds4

About [3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid

[3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid (PubChem CID 144537251) has the molecular formula C19H17BO3 and a molecular weight of 304.15 g/mol. Its IUPAC name is [3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid
PubChem CID144537251
Molecular FormulaC19H17BO3
Molecular Weight304.15 g/mol
Exact Mass304.13
IUPAC Name[3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid
SMILESC=C/C=C\c1oc2c(-c3cccc(B(O)O)c3)cccc2c1C
InChIInChI=1S/C19H17BO3/c1-3-4-11-18-13(2)16-9-6-10-17(19(16)23-18)14-7-5-8-15(12-14)20(21)22/h3-12,21-22H,1H2,2H3/b11-4-
InChIKeyZRVMTPAZNCKQLS-WCIBSUBMSA-N
XLogP3.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-1-benzofuran;ethane
CID 145283803
[3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-21-yl)phenyl]boronic acid
CID 166096567
N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine
CID 142340766
(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)boronic acid;prop-1-ene
CID 144619381
10-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-5-yl]-3-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzoxepine
CID 146426515
2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
CID 145283704
CID 174024202
CID 174024202
(8-dibenzofuran-4-yldibenzofuran-2-yl)boronic acid
CID 168908514
2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran
CID 138612128
(8-dibenzofuran-4-yldibenzothiophen-2-yl)boronic acid
CID 141395438
[3-[2-(2-phenylphenyl)phenyl]phenyl]boronic acid
CID 69442046
3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile
CID 146542844

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid?
The IUPAC name of [3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid (CID 144537251) is [3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid?
The canonical SMILES for [3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid is C=C/C=C\c1oc2c(-c3cccc(B(O)O)c3)cccc2c1C.
What is the InChIKey of [3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid?
The InChIKey is ZRVMTPAZNCKQLS-WCIBSUBMSA-N. The full InChI is InChI=1S/C19H17BO3/c1-3-4-11-18-13(2)16-9-6-10-17(19(16)23-18)14-7-5-8-15(12-14)20(21)22/h3-12,21-22H,1H2,2H3/b11-4-.
What are the key properties of [3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid?
[3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid has a molecular weight of 304.15 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]boronic acid is sourced from PubChem (CID 144537251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).