CID 88998279

C26H22BF3O2 — CID 88998279

IUPAC—
SMILES[B]COc1ccc(-c2ccc(-c3ccc(C4CCC(C=C)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C26H22BF3O2/c1-2-20-9-7-19(14-31-20)21-10-8-18(13-23(21)28)16-3-5-17(6-4-16)22-11-12-24(32-15-27)26(30)25(22)29/h2-6,8,10-13,19-20H,1,7,9,14-15H2
InChIKeyZMMTXCFAHMHWRK-UHFFFAOYSA-N
MW434.27 g/mol
LogP6.39
Rot. Bonds6

About CID 88998279

CID 88998279 (PubChem CID 88998279) has the molecular formula C26H22BF3O2 and a molecular weight of 434.27 g/mol.

Molecular Properties

Compound NameCID 88998279
PubChem CID88998279
Molecular FormulaC26H22BF3O2
Molecular Weight434.27 g/mol
Exact Mass434.17
IUPAC Name—
SMILES[B]COc1ccc(-c2ccc(-c3ccc(C4CCC(C=C)OC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C26H22BF3O2/c1-2-20-9-7-19(14-31-20)21-10-8-18(13-23(21)28)16-3-5-17(6-4-16)22-11-12-24(32-15-27)26(30)25(22)29/h2-6,8,10-13,19-20H,1,7,9,14-15H2
InChIKeyZMMTXCFAHMHWRK-UHFFFAOYSA-N
XLogP6.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.27
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
CID 88998295
CID 88998295
CID 88998320
CID 88998320
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733822
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733836
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67730219
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane
CID 126764663
2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane
CID 138459509
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

Frequently Asked Questions

What is the IUPAC name of CID 88998279?
The IUPAC name of CID 88998279 (CID 88998279) is not available.
What is the SMILES notation for CID 88998279?
The canonical SMILES for CID 88998279 is [B]COc1ccc(-c2ccc(-c3ccc(C4CCC(C=C)OC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of CID 88998279?
The InChIKey is ZMMTXCFAHMHWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BF3O2/c1-2-20-9-7-19(14-31-20)21-10-8-18(13-23(21)28)16-3-5-17(6-4-16)22-11-12-24(32-15-27)26(30)25(22)29/h2-6,8,10-13,19-20H,1,7,9,14-15H2.
What are the key properties of CID 88998279?
CID 88998279 has a molecular weight of 434.27 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88998279 is sourced from PubChem (CID 88998279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).