2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane

C26H28F4O4 — CID 20621803

IUPAC2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)OC1
InChIInChI=1S/C26H28F4O4/c1-3-5-15-12-33-26(34-13-15)16-6-10-20(32-14-16)19-8-7-17(22(27)24(19)29)18-9-11-21(31-4-2)25(30)23(18)28/h3,5,7-9,11,15-16,20,26H,4,6,10,12-14H2,1-2H3/b5-3+
InChIKeySARQCGAZSLNCSB-HWKANZROSA-N
MW480.50 g/mol
LogP6.34
Rot. Bonds6

About 2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane

2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 20621803) has the molecular formula C26H28F4O4 and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID20621803
Molecular FormulaC26H28F4O4
Molecular Weight480.50 g/mol
Exact Mass480.19
IUPAC Name2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)OC1
InChIInChI=1S/C26H28F4O4/c1-3-5-15-12-33-26(34-13-15)16-6-10-20(32-14-16)19-8-7-17(22(27)24(19)29)18-9-11-21(31-4-2)25(30)23(18)28/h3,5,7-9,11,15-16,20,26H,4,6,10,12-14H2,1-2H3/b5-3+
InChIKeySARQCGAZSLNCSB-HWKANZROSA-N
XLogP6.34
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 20621803) is 2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1COC(C2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)OC2)OC1.
What is the InChIKey of 2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The InChIKey is SARQCGAZSLNCSB-HWKANZROSA-N. The full InChI is InChI=1S/C26H28F4O4/c1-3-5-15-12-33-26(34-13-15)16-6-10-20(32-14-16)19-8-7-17(22(27)24(19)29)18-9-11-21(31-4-2)25(30)23(18)28/h3,5,7-9,11,15-16,20,26H,4,6,10,12-14H2,1-2H3/b5-3+.
What are the key properties of 2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 480.50 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-3-yl]-5-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 20621803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).