CID 88998320

C30H32BF3O3 — CID 88998320

IUPAC—
SMILES[B]COc1ccc(-c2ccc(-c3ccc(C4COC(CCCCCCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C30H32BF3O3/c1-2-3-4-5-6-7-28-35-17-23(18-36-28)24-13-12-22(16-26(24)32)20-8-10-21(11-9-20)25-14-15-27(37-19-31)30(34)29(25)33/h8-16,23,28H,2-7,17-19H2,1H3
InChIKeyXIGOPFLYYZKBLE-UHFFFAOYSA-N
MW508.39 g/mol
LogP7.76
Rot. Bonds11

About CID 88998320

CID 88998320 (PubChem CID 88998320) has the molecular formula C30H32BF3O3 and a molecular weight of 508.39 g/mol.

Molecular Properties

Compound NameCID 88998320
PubChem CID88998320
Molecular FormulaC30H32BF3O3
Molecular Weight508.39 g/mol
Exact Mass508.24
IUPAC Name—
SMILES[B]COc1ccc(-c2ccc(-c3ccc(C4COC(CCCCCCC)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C30H32BF3O3/c1-2-3-4-5-6-7-28-35-17-23(18-36-28)24-13-12-22(16-26(24)32)20-8-10-21(11-9-20)25-14-15-27(37-19-31)30(34)29(25)33/h8-16,23,28H,2-7,17-19H2,1H3
InChIKeyXIGOPFLYYZKBLE-UHFFFAOYSA-N
XLogP7.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.39
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736407
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736363
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-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736766
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736353
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734807
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345138
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane
CID 67736030
5-[[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenoxy]-difluoromethyl]-2-pentyl-1,3-dioxane
CID 67741046
CID 88998279
CID 88998279
5-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]phenyl]-2,3-difluorophenyl]-2-heptyl-1,3-dioxane
CID 88998416
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733836

Frequently Asked Questions

What is the IUPAC name of CID 88998320?
The IUPAC name of CID 88998320 (CID 88998320) is not available.
What is the SMILES notation for CID 88998320?
The canonical SMILES for CID 88998320 is [B]COc1ccc(-c2ccc(-c3ccc(C4COC(CCCCCCC)OC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of CID 88998320?
The InChIKey is XIGOPFLYYZKBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BF3O3/c1-2-3-4-5-6-7-28-35-17-23(18-36-28)24-13-12-22(16-26(24)32)20-8-10-21(11-9-20)25-14-15-27(37-19-31)30(34)29(25)33/h8-16,23,28H,2-7,17-19H2,1H3.
What are the key properties of CID 88998320?
CID 88998320 has a molecular weight of 508.39 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88998320 is sourced from PubChem (CID 88998320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).