2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran

C19H16O — CID 88568340

IUPAC2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran
SMILESC=C/C=C\c1cc2cc(-c3ccc(C)cc3)ccc2o1
InChIInChI=1S/C19H16O/c1-3-4-5-18-13-17-12-16(10-11-19(17)20-18)15-8-6-14(2)7-9-15/h3-13H,1H2,2H3/b5-4-
InChIKeyHCGLGSOUZIONBW-PLNGDYQASA-N
MW260.34 g/mol
LogP5.61
Rot. Bonds3

About 2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran

2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran (PubChem CID 88568340) has the molecular formula C19H16O and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran
PubChem CID88568340
Molecular FormulaC19H16O
Molecular Weight260.34 g/mol
Exact Mass260.12
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran
SMILESC=C/C=C\c1cc2cc(-c3ccc(C)cc3)ccc2o1
InChIInChI=1S/C19H16O/c1-3-4-5-18-13-17-12-16(10-11-19(17)20-18)15-8-6-14(2)7-9-15/h3-13H,1H2,2H3/b5-4-
InChIKeyHCGLGSOUZIONBW-PLNGDYQASA-N
XLogP5.61
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.34
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran (CID 88568340) is 2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran is C=C/C=C\c1cc2cc(-c3ccc(C)cc3)ccc2o1.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran?
The InChIKey is HCGLGSOUZIONBW-PLNGDYQASA-N. The full InChI is InChI=1S/C19H16O/c1-3-4-5-18-13-17-12-16(10-11-19(17)20-18)15-8-6-14(2)7-9-15/h3-13H,1H2,2H3/b5-4-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran?
2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran has a molecular weight of 260.34 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-5-(4-methylphenyl)-1-benzofuran is sourced from PubChem (CID 88568340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).