5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran

C44H38O2 — CID 101456813

IUPAC5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
SMILESCCCCc1cc(C#Cc2ccccc2)c2c(c1C#CC#Cc1c(CCCC)cc(C#Cc3ccccc3)c3c1COC3)COC2
InChIInChI=1S/C44H38O2/c1-3-5-19-35-27-37(25-23-33-15-9-7-10-16-33)41-29-45-31-43(41)39(35)21-13-14-22-40-36(20-6-4-2)28-38(42-30-46-32-44(40)42)26-24-34-17-11-8-12-18-34/h7-12,15-18,27-28H,3-6,19-20,29-32H2,1-2H3
InChIKeyCHTDJMSBUVFHIL-UHFFFAOYSA-N
MW598.79 g/mol
LogP8.64
Rot. Bonds6

About 5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran

5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran (PubChem CID 101456813) has the molecular formula C44H38O2 and a molecular weight of 598.79 g/mol. Its IUPAC name is 5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
PubChem CID101456813
Molecular FormulaC44H38O2
Molecular Weight598.79 g/mol
Exact Mass598.29
IUPAC Name5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran
SMILESCCCCc1cc(C#Cc2ccccc2)c2c(c1C#CC#Cc1c(CCCC)cc(C#Cc3ccccc3)c3c1COC3)COC2
InChIInChI=1S/C44H38O2/c1-3-5-19-35-27-37(25-23-33-15-9-7-10-16-33)41-29-45-31-43(41)39(35)21-13-14-22-40-36(20-6-4-2)28-38(42-30-46-32-44(40)42)26-24-34-17-11-8-12-18-34/h7-12,15-18,27-28H,3-6,19-20,29-32H2,1-2H3
InChIKeyCHTDJMSBUVFHIL-UHFFFAOYSA-N
XLogP8.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran with MolForge

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Launch Full Analysis

Related Compounds

1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene
CID 86211963
1,2,3-tributyl-4-(2-phenylethynyl)benzene
CID 151511337
1-hexyl-2,3-bis(2-phenylethynyl)benzene
CID 101034716
4,7-dibutyl-5-phenyl-1,3-dihydro-2-benzofuran
CID 70876576
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
3-butyl-1-(2-phenylethynyl)-1H-isochromene
CID 102183534
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
CID 101034679
[5-hexyl-2-(2-phenylethynyl)phenyl]methanol
CID 101034696
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran (CID 101456813) is 5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran is CCCCc1cc(C#Cc2ccccc2)c2c(c1C#CC#Cc1c(CCCC)cc(C#Cc3ccccc3)c3c1COC3)COC2.
What is the InChIKey of 5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
The InChIKey is CHTDJMSBUVFHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38O2/c1-3-5-19-35-27-37(25-23-33-15-9-7-10-16-33)41-29-45-31-43(41)39(35)21-13-14-22-40-36(20-6-4-2)28-38(42-30-46-32-44(40)42)26-24-34-17-11-8-12-18-34/h7-12,15-18,27-28H,3-6,19-20,29-32H2,1-2H3.
What are the key properties of 5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran?
5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran has a molecular weight of 598.79 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-[4-[5-butyl-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran-4-yl]buta-1,3-diynyl]-7-(2-phenylethynyl)-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 101456813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).