CID 88998326

C26H21BF4O2 — CID 88998326

IUPAC—
SMILES[B]Cc1ccc(-c2ccc(-c3ccc(C4COC(/C=C/C)OC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C26H21BF4O2/c1-2-3-22-32-13-18(14-33-22)21-11-10-20(25(30)26(21)31)16-6-4-15(5-7-16)19-9-8-17(12-27)23(28)24(19)29/h2-11,18,22H,12-14H2,1H3/b3-2+
InChIKeyCFZBEBGTAJRTDT-NSCUHMNNSA-N
MW452.26 g/mol
LogP6.28
Rot. Bonds5

About CID 88998326

CID 88998326 (PubChem CID 88998326) has the molecular formula C26H21BF4O2 and a molecular weight of 452.26 g/mol.

Molecular Properties

Compound NameCID 88998326
PubChem CID88998326
Molecular FormulaC26H21BF4O2
Molecular Weight452.26 g/mol
Exact Mass452.16
IUPAC Name—
SMILES[B]Cc1ccc(-c2ccc(-c3ccc(C4COC(/C=C/C)OC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C26H21BF4O2/c1-2-3-22-32-13-18(14-33-22)21-11-10-20(25(30)26(21)31)16-6-4-15(5-7-16)19-9-8-17(12-27)23(28)24(19)29/h2-11,18,22H,12-14H2,1H3/b3-2+
InChIKeyCFZBEBGTAJRTDT-NSCUHMNNSA-N
XLogP6.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.26
LogP ≤ 56.28
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-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345268
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67737125
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67737133
5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67736655
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67736639
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
CID 77344348
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345127
5-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345099
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67737162
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane
CID 67736869
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane
CID 77345292
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77344920

Frequently Asked Questions

What is the IUPAC name of CID 88998326?
The IUPAC name of CID 88998326 (CID 88998326) is not available.
What is the SMILES notation for CID 88998326?
The canonical SMILES for CID 88998326 is [B]Cc1ccc(-c2ccc(-c3ccc(C4COC(/C=C/C)OC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of CID 88998326?
The InChIKey is CFZBEBGTAJRTDT-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H21BF4O2/c1-2-3-22-32-13-18(14-33-22)21-11-10-20(25(30)26(21)31)16-6-4-15(5-7-16)19-9-8-17(12-27)23(28)24(19)29/h2-11,18,22H,12-14H2,1H3/b3-2+.
What are the key properties of CID 88998326?
CID 88998326 has a molecular weight of 452.26 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88998326 is sourced from PubChem (CID 88998326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).