3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran

C34H28O — CID 59221438

IUPAC3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran
SMILESCc1ccc(/C=C/C=C/c2ccc3c(c2)oc2cc(/C=C/C=C/c4ccc(C)cc4)ccc23)cc1
InChIInChI=1S/C34H28O/c1-25-11-15-27(16-12-25)7-3-5-9-29-19-21-31-32-22-20-30(24-34(32)35-33(31)23-29)10-6-4-8-28-17-13-26(2)14-18-28/h3-24H,1-2H3/b7-3+,8-4+,9-5+,10-6+
InChIKeyDFEFJLUPJLWZLO-JMFUVXGRSA-N
MW452.60 g/mol
LogP9.66
Rot. Bonds6

About 3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran

3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran (PubChem CID 59221438) has the molecular formula C34H28O and a molecular weight of 452.60 g/mol. Its IUPAC name is 3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran.

Molecular Properties

Compound Name3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran
PubChem CID59221438
Molecular FormulaC34H28O
Molecular Weight452.60 g/mol
Exact Mass452.21
IUPAC Name3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran
SMILESCc1ccc(/C=C/C=C/c2ccc3c(c2)oc2cc(/C=C/C=C/c4ccc(C)cc4)ccc23)cc1
InChIInChI=1S/C34H28O/c1-25-11-15-27(16-12-25)7-3-5-9-29-19-21-31-32-22-20-30(24-34(32)35-33(31)23-29)10-6-4-8-28-17-13-26(2)14-18-28/h3-24H,1-2H3/b7-3+,8-4+,9-5+,10-6+
InChIKeyDFEFJLUPJLWZLO-JMFUVXGRSA-N
XLogP9.66
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 59.66
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 3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran?
The IUPAC name of 3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran (CID 59221438) is 3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran.
What is the SMILES notation for 3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran?
The canonical SMILES for 3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran is Cc1ccc(/C=C/C=C/c2ccc3c(c2)oc2cc(/C=C/C=C/c4ccc(C)cc4)ccc23)cc1.
What is the InChIKey of 3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran?
The InChIKey is DFEFJLUPJLWZLO-JMFUVXGRSA-N. The full InChI is InChI=1S/C34H28O/c1-25-11-15-27(16-12-25)7-3-5-9-29-19-21-31-32-22-20-30(24-34(32)35-33(31)23-29)10-6-4-8-28-17-13-26(2)14-18-28/h3-24H,1-2H3/b7-3+,8-4+,9-5+,10-6+.
What are the key properties of 3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran?
3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran has a molecular weight of 452.60 g/mol, XLogP of 9.66, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]dibenzofuran is sourced from PubChem (CID 59221438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).