2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane

C28H34F2O4 — CID 20599505

IUPAC2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCCCCC1COC(C2COC(c3ccc(-c4ccc(CC=C(F)F)cc4)cc3)OC2)OC1
InChIInChI=1S/C28H34F2O4/c1-2-3-4-5-21-16-31-28(32-17-21)25-18-33-27(34-19-25)24-13-11-23(12-14-24)22-9-6-20(7-10-22)8-15-26(29)30/h6-7,9-15,21,25,27-28H,2-5,8,16-19H2,1H3
InChIKeyYIBNQVRZVZCMHM-UHFFFAOYSA-N
MW472.57 g/mol
LogP6.91
Rot. Bonds9

About 2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane

2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane (PubChem CID 20599505) has the molecular formula C28H34F2O4 and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
PubChem CID20599505
Molecular FormulaC28H34F2O4
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC Name2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCCCCC1COC(C2COC(c3ccc(-c4ccc(CC=C(F)F)cc4)cc3)OC2)OC1
InChIInChI=1S/C28H34F2O4/c1-2-3-4-5-21-16-31-28(32-17-21)25-18-33-27(34-19-25)24-13-11-23(12-14-24)22-9-6-20(7-10-22)8-15-26(29)30/h6-7,9-15,21,25,27-28H,2-5,8,16-19H2,1H3
InChIKeyYIBNQVRZVZCMHM-UHFFFAOYSA-N
XLogP6.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4,4-difluorobut-3-enyl)phenyl]-5-pentyl-1,3-dioxane
CID 20599688
5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane
CID 56696195
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599515
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
5-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-2-(4-prop-2-enylcyclohexyl)-1,3-dioxane
CID 20599723
5-propyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 22876728
1-(3,3-difluoroprop-2-enyl)-4-(4-octylphenyl)benzene
CID 19842694
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
4-(5-pentyl-1,3-dioxan-2-yl)benzoyl chloride
CID 14745755
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
The IUPAC name of 2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane (CID 20599505) is 2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane is CCCCCC1COC(C2COC(c3ccc(-c4ccc(CC=C(F)F)cc4)cc3)OC2)OC1.
What is the InChIKey of 2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
The InChIKey is YIBNQVRZVZCMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2O4/c1-2-3-4-5-21-16-31-28(32-17-21)25-18-33-27(34-19-25)24-13-11-23(12-14-24)22-9-6-20(7-10-22)8-15-26(29)30/h6-7,9-15,21,25,27-28H,2-5,8,16-19H2,1H3.
What are the key properties of 2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane has a molecular weight of 472.57 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane is sourced from PubChem (CID 20599505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).