2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran

C41H34F6O2 — CID 102089406

IUPAC2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran
SMILESCCCCc1ccc(-c2oc3ccccc3c2C2=C(c3c(-c4ccc(CCCC)cc4)oc4ccccc34)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C41H34F6O2/c1-3-5-11-25-17-21-27(22-18-25)37-33(29-13-7-9-15-31(29)48-37)35-36(40(44,45)41(46,47)39(35,42)43)34-30-14-8-10-16-32(30)49-38(34)28-23-19-26(20-24-28)12-6-4-2/h7-10,13-24H,3-6,11-12H2,1-2H3
InChIKeyFORVFOUPERSANV-UHFFFAOYSA-N
MW672.71 g/mol
LogP13.03
Rot. Bonds10

About 2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran

2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran (PubChem CID 102089406) has the molecular formula C41H34F6O2 and a molecular weight of 672.71 g/mol. Its IUPAC name is 2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran.

Molecular Properties

Compound Name2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran
PubChem CID102089406
Molecular FormulaC41H34F6O2
Molecular Weight672.71 g/mol
Exact Mass672.25
IUPAC Name2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran
SMILESCCCCc1ccc(-c2oc3ccccc3c2C2=C(c3c(-c4ccc(CCCC)cc4)oc4ccccc34)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C41H34F6O2/c1-3-5-11-25-17-21-27(22-18-25)37-33(29-13-7-9-15-31(29)48-37)35-36(40(44,45)41(46,47)39(35,42)43)34-30-14-8-10-16-32(30)49-38(34)28-23-19-26(20-24-28)12-6-4-2/h7-10,13-24H,3-6,11-12H2,1-2H3
InChIKeyFORVFOUPERSANV-UHFFFAOYSA-N
XLogP13.03
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.71
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-butylphenyl)chromen-4-one
CID 154714273
1-butyl-4-phenylbenzene;ethane
CID 143743409
2,3-bis(4-fluorophenyl)-1-benzofuran
CID 71732324
3-(6-octylnaphthalen-2-yl)-2-prop-1-enyl-1-benzofuran
CID 70937762
9-butylbenzo[c]chromen-6-one
CID 102375140
6,11-bis(4-methylphenyl)indeno[1,2-c]chromene
CID 71490854
1-[10-[7-[3-(4-butylphenyl)phenyl]naphthalen-1-yl]anthracen-9-yl]dibenzofuran
CID 166990982
4-[2-(4-hydroxyphenyl)-1-benzofuran-3-yl]phenol
CID 139612412
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303446
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
4-[2-(2-butyl-1-benzofuran-3-yl)ethyl]phenol
CID 23445648

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran?
The IUPAC name of 2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran (CID 102089406) is 2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran.
What is the SMILES notation for 2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran?
The canonical SMILES for 2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran is CCCCc1ccc(-c2oc3ccccc3c2C2=C(c3c(-c4ccc(CCCC)cc4)oc4ccccc34)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran?
The InChIKey is FORVFOUPERSANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F6O2/c1-3-5-11-25-17-21-27(22-18-25)37-33(29-13-7-9-15-31(29)48-37)35-36(40(44,45)41(46,47)39(35,42)43)34-30-14-8-10-16-32(30)49-38(34)28-23-19-26(20-24-28)12-6-4-2/h7-10,13-24H,3-6,11-12H2,1-2H3.
What are the key properties of 2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran?
2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran has a molecular weight of 672.71 g/mol, XLogP of 13.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-3-[2-[2-(4-butylphenyl)-1-benzofuran-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzofuran is sourced from PubChem (CID 102089406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).