1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene

C30H30F2O — CID 67861723

IUPAC1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene
SMILESCCCOC1(CCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)=C(F)C1F
InChIInChI=1S/C30H30F2O/c1-3-19-30(33-21-4-2)20-18-27(28(31)29(30)32)26-16-14-25(15-17-26)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-18,20,29H,3-4,19,21H2,1-2H3
InChIKeyMZEPMEDEWSKWID-UHFFFAOYSA-N
MW444.57 g/mol
LogP8.57
Rot. Bonds8

About 1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene

1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene (PubChem CID 67861723) has the molecular formula C30H30F2O and a molecular weight of 444.57 g/mol. Its IUPAC name is 1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene
PubChem CID67861723
Molecular FormulaC30H30F2O
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene
SMILESCCCOC1(CCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)=C(F)C1F
InChIInChI=1S/C30H30F2O/c1-3-19-30(33-21-4-2)20-18-27(28(31)29(30)32)26-16-14-25(15-17-26)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-18,20,29H,3-4,19,21H2,1-2H3
InChIKeyMZEPMEDEWSKWID-UHFFFAOYSA-N
XLogP8.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-butoxy-1,6-difluoro-5-pentyl-2-[4-(4-phenylphenyl)phenyl]cyclohexa-1,3-diene
CID 67861957
5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene
CID 175188741
1,6-difluoro-5-octyl-5-pentyl-2-(4-phenylphenyl)cyclohexa-1,3-diene
CID 67861672
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
6-(ethoxymethoxy)-1,5-difluoro-4-phenylcyclohexa-2,4-diene-1-carbaldehyde
CID 175445207
5-bromo-1,6-difluoro-2-(2-fluorophenyl)-5-heptylcyclohexa-1,3-diene
CID 70189476
(5S)-1-fluoro-2-(4-heptan-2-yloxyphenyl)-5-hexoxy-5-phenylcyclohexa-1,3-diene
CID 67800171
azane;1,1'-biphenyl;butane
CID 155168826
5-bromo-6-fluoro-5-(4-pentylcyclohexyl)-2-phenylcyclohexa-1,3-dien-1-ol
CID 175175584
5-(2,2-difluoroethenyl)-2-phenyl-5-propoxycyclohexa-1,3-diene
CID 70398000

Frequently Asked Questions

What is the IUPAC name of 1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene?
The IUPAC name of 1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene (CID 67861723) is 1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene.
What is the SMILES notation for 1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene?
The canonical SMILES for 1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene is CCCOC1(CCC)C=CC(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)=C(F)C1F.
What is the InChIKey of 1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene?
The InChIKey is MZEPMEDEWSKWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2O/c1-3-19-30(33-21-4-2)20-18-27(28(31)29(30)32)26-16-14-25(15-17-26)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-18,20,29H,3-4,19,21H2,1-2H3.
What are the key properties of 1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene?
1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene has a molecular weight of 444.57 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-difluoro-2-[4-(4-phenylphenyl)phenyl]-5-propoxy-5-propylcyclohexa-1,3-diene is sourced from PubChem (CID 67861723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).