5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene

C33H36F2O — CID 67861957

IUPAC5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene
SMILESCCCCCC1(OCCCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)=C(F)C1F
InChIInChI=1S/C33H36F2O/c1-3-5-10-22-33(36-24-6-4-2)23-21-30(31(34)32(33)35)29-19-17-28(18-20-29)27-15-13-26(14-16-27)25-11-8-7-9-12-25/h7-9,11-21,23,32H,3-6,10,22,24H2,1-2H3
InChIKeyQZCMBAQHUMZFRB-UHFFFAOYSA-N
MW486.65 g/mol
LogP9.74
Rot. Bonds11

About 5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene

5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene (PubChem CID 67861957) has the molecular formula C33H36F2O and a molecular weight of 486.65 g/mol. Its IUPAC name is 5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene
PubChem CID67861957
Molecular FormulaC33H36F2O
Molecular Weight486.65 g/mol
Exact Mass486.27
IUPAC Name5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene
SMILESCCCCCC1(OCCCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)=C(F)C1F
InChIInChI=1S/C33H36F2O/c1-3-5-10-22-33(36-24-6-4-2)23-21-30(31(34)32(33)35)29-19-17-28(18-20-29)27-15-13-26(14-16-27)25-11-8-7-9-12-25/h7-9,11-21,23,32H,3-6,10,22,24H2,1-2H3
InChIKeyQZCMBAQHUMZFRB-UHFFFAOYSA-N
XLogP9.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene
CID 67861723
1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene
CID 67861672
5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene
CID 175188741
2-(5,6-difluoro-1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)-5-heptyl-1,3-dioxane
CID 67784338
1,5-difluoro-5-pentoxy-2-phenylcyclohexa-1,3-diene
CID 67939710
5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene
CID 175215323
(5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene
CID 67800171
5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene
CID 70189476
1-pentoxy-4-phenylbenzene
CID 7021155
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1,1'-biphenyl;hexadecane
CID 173308514
2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
CID 67861739

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene?
The IUPAC name of 5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene (CID 67861957) is 5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene.
What is the SMILES notation for 5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene?
The canonical SMILES for 5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene is CCCCCC1(OCCCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)=C(F)C1F.
What is the InChIKey of 5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene?
The InChIKey is QZCMBAQHUMZFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2O/c1-3-5-10-22-33(36-24-6-4-2)23-21-30(31(34)32(33)35)29-19-17-28(18-20-29)27-15-13-26(14-16-27)25-11-8-7-9-12-25/h7-9,11-21,23,32H,3-6,10,22,24H2,1-2H3.
What are the key properties of 5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene?
5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene has a molecular weight of 486.65 g/mol, XLogP of 9.74, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene is sourced from PubChem (CID 67861957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).