2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane

C25H34F2O7 — CID 20621789

IUPAC2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESC/C=C/C1COC(C2COC(C3COC(c4ccc(OCCCC)c(F)c4F)OC3)OC2)OC1
InChIInChI=1S/C25H34F2O7/c1-3-5-9-28-20-8-7-19(21(26)22(20)27)25-33-14-18(15-34-25)24-31-12-17(13-32-24)23-29-10-16(6-4-2)11-30-23/h4,6-8,16-18,23-25H,3,5,9-15H2,1-2H3/b6-4+
InChIKeyMIJYSLICTDETOB-GQCTYLIASA-N
MW484.54 g/mol
LogP4.36
Rot. Bonds8

About 2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane

2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane (PubChem CID 20621789) has the molecular formula C25H34F2O7 and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane
PubChem CID20621789
Molecular FormulaC25H34F2O7
Molecular Weight484.54 g/mol
Exact Mass484.23
IUPAC Name2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESC/C=C/C1COC(C2COC(C3COC(c4ccc(OCCCC)c(F)c4F)OC3)OC2)OC1
InChIInChI=1S/C25H34F2O7/c1-3-5-9-28-20-8-7-19(21(26)22(20)27)25-33-14-18(15-34-25)24-31-12-17(13-32-24)23-29-10-16(6-4-2)11-30-23/h4,6-8,16-18,23-25H,3,5,9-15H2,1-2H3/b6-4+
InChIKeyMIJYSLICTDETOB-GQCTYLIASA-N
XLogP4.36
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane?
The IUPAC name of 2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane (CID 20621789) is 2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane.
What is the SMILES notation for 2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane?
The canonical SMILES for 2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane is C/C=C/C1COC(C2COC(C3COC(c4ccc(OCCCC)c(F)c4F)OC3)OC2)OC1.
What is the InChIKey of 2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane?
The InChIKey is MIJYSLICTDETOB-GQCTYLIASA-N. The full InChI is InChI=1S/C25H34F2O7/c1-3-5-9-28-20-8-7-19(21(26)22(20)27)25-33-14-18(15-34-25)24-31-12-17(13-32-24)23-29-10-16(6-4-2)11-30-23/h4,6-8,16-18,23-25H,3,5,9-15H2,1-2H3/b6-4+.
What are the key properties of 2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane?
2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane has a molecular weight of 484.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-2,3-difluorophenyl)-5-[5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxan-2-yl]-1,3-dioxane is sourced from PubChem (CID 20621789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).