2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C29H29F3O2 — CID 67734960

IUPAC2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C29H29F3O2/c1-3-5-6-7-19-17-33-29(34-18-19)25-15-13-23(16-26(25)30)21-8-10-22(11-9-21)24-14-12-20(4-2)27(31)28(24)32/h3,5,8-16,19,29H,4,6-7,17-18H2,1-2H3/b5-3+
InChIKeyVASNCVUKZRXTQO-HWKANZROSA-N
MW466.54 g/mol
LogP8.02
Rot. Bonds7

About 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 67734960) has the molecular formula C29H29F3O2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
PubChem CID67734960
Molecular FormulaC29H29F3O2
Molecular Weight466.54 g/mol
Exact Mass466.21
IUPAC Name2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)cc2F)OC1
InChIInChI=1S/C29H29F3O2/c1-3-5-6-7-19-17-33-29(34-18-19)25-15-13-23(16-26(25)30)21-8-10-22(11-9-21)24-14-12-20(4-2)27(31)28(24)32/h3,5,8-16,19,29H,4,6-7,17-18H2,1-2H3/b5-3+
InChIKeyVASNCVUKZRXTQO-HWKANZROSA-N
XLogP8.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67735501
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734972
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67735492
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734984
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-5-pent-3-enyl-1,3-dioxane
CID 77344786
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane
CID 67732623
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734831
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732692
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyloxane
CID 77344309
5-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
CID 70867004
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736737
2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol
CID 70866790

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 67734960) is 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)cc2F)OC1.
What is the InChIKey of 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The InChIKey is VASNCVUKZRXTQO-HWKANZROSA-N. The full InChI is InChI=1S/C29H29F3O2/c1-3-5-6-7-19-17-33-29(34-18-19)25-15-13-23(16-26(25)30)21-8-10-22(11-9-21)24-14-12-20(4-2)27(31)28(24)32/h3,5,8-16,19,29H,4,6-7,17-18H2,1-2H3/b5-3+.
What are the key properties of 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 466.54 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 67734960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).