5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane

C32H37F3O3 — CID 67736030

IUPAC5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane
SMILESCCCCCCCC1OCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C32H37F3O3/c1-3-5-6-7-8-9-30-37-20-25(21-38-30)24-14-15-26(28(33)19-24)22-10-12-23(13-11-22)27-16-17-29(36-18-4-2)32(35)31(27)34/h10-17,19,25,30H,3-9,18,20-21H2,1-2H3
InChIKeyHIEKKJARRVMQCL-UHFFFAOYSA-N
MW526.64 g/mol
LogP9.04
Rot. Bonds12

About 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane (PubChem CID 67736030) has the molecular formula C32H37F3O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane
PubChem CID67736030
Molecular FormulaC32H37F3O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane
SMILESCCCCCCCC1OCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C32H37F3O3/c1-3-5-6-7-8-9-30-37-20-25(21-38-30)24-14-15-26(28(33)19-24)22-10-12-23(13-11-22)27-16-17-29(36-18-4-2)32(35)31(27)34/h10-17,19,25,30H,3-9,18,20-21H2,1-2H3
InChIKeyHIEKKJARRVMQCL-UHFFFAOYSA-N
XLogP9.04
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
CID 67733137
5-[4-[4-[4-[(Z)-but-1-enoxy]-2,3-difluorophenyl]phenyl]-3-fluorophenyl]-2-hexyl-1,3-dioxane
CID 67736323
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-pentyl-1,3-dioxane
CID 67736986
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-2-propyl-1,3-dioxane
CID 67735765
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267
5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane
CID 77344978
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
CID 101035109
2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
CID 101035110
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane
CID 67736904

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane (CID 67736030) is 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane is CCCCCCCC1OCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)c(F)c2)CO1.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane?
The InChIKey is HIEKKJARRVMQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3O3/c1-3-5-6-7-8-9-30-37-20-25(21-38-30)24-14-15-26(28(33)19-24)22-10-12-23(13-11-22)27-16-17-29(36-18-4-2)32(35)31(27)34/h10-17,19,25,30H,3-9,18,20-21H2,1-2H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane?
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane has a molecular weight of 526.64 g/mol, XLogP of 9.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane is sourced from PubChem (CID 67736030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).