bis(2-hexyl-1-benzofuran-3-yl)methanone

C29H34O3 — CID 102288992

IUPACbis(2-hexyl-1-benzofuran-3-yl)methanone
SMILESCCCCCCc1oc2ccccc2c1C(=O)c1c(CCCCCC)oc2ccccc12
InChIInChI=1S/C29H34O3/c1-3-5-7-9-19-25-27(21-15-11-13-17-23(21)31-25)29(30)28-22-16-12-14-18-24(22)32-26(28)20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3
InChIKeyZDQQQQKZELUHQG-UHFFFAOYSA-N
MW430.59 g/mol
LogP8.66
Rot. Bonds12

About bis(2-hexyl-1-benzofuran-3-yl)methanone

bis(2-hexyl-1-benzofuran-3-yl)methanone (PubChem CID 102288992) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is bis(2-hexyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Namebis(2-hexyl-1-benzofuran-3-yl)methanone
PubChem CID102288992
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Namebis(2-hexyl-1-benzofuran-3-yl)methanone
SMILESCCCCCCc1oc2ccccc2c1C(=O)c1c(CCCCCC)oc2ccccc12
InChIInChI=1S/C29H34O3/c1-3-5-7-9-19-25-27(21-15-11-13-17-23(21)31-25)29(30)28-22-16-12-14-18-24(22)32-26(28)20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3
InChIKeyZDQQQQKZELUHQG-UHFFFAOYSA-N
XLogP8.66
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 141114520
3-bromo-2-heptyl-1-benzofuran
CID 11843101
3-bromo-2-octyl-1-benzofuran
CID 102256130
[2-(3-bromopropyl)-1-benzofuran-3-yl]-phenylmethanone
CID 11645865
2-pentyl-1-benzofuran-3-carbaldehyde
CID 87462287
(2-butyl-1-benzofuran-3-yl)-[4-(3-chloro-2-hydroxypropoxy)-3,5-diiodophenyl]methanone
CID 54236675
(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone
CID 158061033
2-ethyl-3-pentyl-1-benzofuran
CID 70503240
(2-butyl-1-benzofuran-3-yl)-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methanone
CID 10199471
3-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]propyl-trimethylazanium;hydroiodide
CID 161065087
(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 141302893

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyl-1-benzofuran-3-yl)methanone?
The IUPAC name of bis(2-hexyl-1-benzofuran-3-yl)methanone (CID 102288992) is bis(2-hexyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for bis(2-hexyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for bis(2-hexyl-1-benzofuran-3-yl)methanone is CCCCCCc1oc2ccccc2c1C(=O)c1c(CCCCCC)oc2ccccc12.
What is the InChIKey of bis(2-hexyl-1-benzofuran-3-yl)methanone?
The InChIKey is ZDQQQQKZELUHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3/c1-3-5-7-9-19-25-27(21-15-11-13-17-23(21)31-25)29(30)28-22-16-12-14-18-24(22)32-26(28)20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3.
What are the key properties of bis(2-hexyl-1-benzofuran-3-yl)methanone?
bis(2-hexyl-1-benzofuran-3-yl)methanone has a molecular weight of 430.59 g/mol, XLogP of 8.66, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 102288992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).