CID 88998295

C28H25BF4O2 — CID 88998295

IUPAC—
SMILES[B]COc1ccc(-c2ccc(-c3ccc(C4CCC(CCC=C)OC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C28H25BF4O2/c1-2-3-4-20-10-9-19(15-34-20)23-12-11-21(25(30)26(23)31)17-5-7-18(8-6-17)22-13-14-24(35-16-29)28(33)27(22)32/h2,5-8,11-14,19-20H,1,3-4,9-10,15-16H2
InChIKeyMGKQXEXMCMCKEX-UHFFFAOYSA-N
MW480.31 g/mol
LogP7.31
Rot. Bonds8

About CID 88998295

CID 88998295 (PubChem CID 88998295) has the molecular formula C28H25BF4O2 and a molecular weight of 480.31 g/mol.

Molecular Properties

Compound NameCID 88998295
PubChem CID88998295
Molecular FormulaC28H25BF4O2
Molecular Weight480.31 g/mol
Exact Mass480.19
IUPAC Name—
SMILES[B]COc1ccc(-c2ccc(-c3ccc(C4CCC(CCC=C)OC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C28H25BF4O2/c1-2-3-4-20-10-9-19(15-34-20)23-12-11-21(25(30)26(23)31)17-5-7-18(8-6-17)22-13-14-24(35-16-29)28(33)27(22)32/h2,5-8,11-14,19-20H,1,3-4,9-10,15-16H2
InChIKeyMGKQXEXMCMCKEX-UHFFFAOYSA-N
XLogP7.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.31
LogP ≤ 57.31
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'}

Analyze CID 88998295 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
CID 88998279
CID 88998279
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937
2-but-3-enyl-5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67737207
2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
CID 58535778
5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733051
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483
2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963935
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733057

Frequently Asked Questions

What is the IUPAC name of CID 88998295?
The IUPAC name of CID 88998295 (CID 88998295) is not available.
What is the SMILES notation for CID 88998295?
The canonical SMILES for CID 88998295 is [B]COc1ccc(-c2ccc(-c3ccc(C4CCC(CCC=C)OC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of CID 88998295?
The InChIKey is MGKQXEXMCMCKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BF4O2/c1-2-3-4-20-10-9-19(15-34-20)23-12-11-21(25(30)26(23)31)17-5-7-18(8-6-17)22-13-14-24(35-16-29)28(33)27(22)32/h2,5-8,11-14,19-20H,1,3-4,9-10,15-16H2.
What are the key properties of CID 88998295?
CID 88998295 has a molecular weight of 480.31 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88998295 is sourced from PubChem (CID 88998295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).