CID 70820769

C29H29BF3O3 — CID 70820769

IUPAC—
SMILESC/C=C\CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C[B]O)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C29H29BF3O3/c1-2-3-4-15-35-27-14-12-23(28(32)29(27)33)21-8-6-20(7-9-21)22-10-11-24(25(31)16-22)26-13-5-19(17-30-34)18-36-26/h2-3,6-12,14,16,19,26,34H,4-5,13,15,17-18H2,1H3/b3-2-
InChIKeyYRTKPXNSGYNYEU-IHWYPQMZSA-N
MW493.35 g/mol
LogP7.28
Rot. Bonds9

About CID 70820769

CID 70820769 (PubChem CID 70820769) has the molecular formula C29H29BF3O3 and a molecular weight of 493.35 g/mol.

Molecular Properties

Compound NameCID 70820769
PubChem CID70820769
Molecular FormulaC29H29BF3O3
Molecular Weight493.35 g/mol
Exact Mass493.22
IUPAC Name—
SMILESC/C=C\CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C[B]O)CO4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C29H29BF3O3/c1-2-3-4-15-35-27-14-12-23(28(32)29(27)33)21-8-6-20(7-9-21)22-10-11-24(25(31)16-22)26-13-5-19(17-30-34)18-36-26/h2-3,6-12,14,16,19,26,34H,4-5,13,15,17-18H2,1H3/b3-2-
InChIKeyYRTKPXNSGYNYEU-IHWYPQMZSA-N
XLogP7.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732599
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane
CID 67732623
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734972
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane
CID 58021328
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 67734984
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732567
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344047
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344041
2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 77343540
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene
CID 67738001
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 70820769?
The IUPAC name of CID 70820769 (CID 70820769) is not available.
What is the SMILES notation for CID 70820769?
The canonical SMILES for CID 70820769 is C/C=C\CCOc1ccc(-c2ccc(-c3ccc(C4CCC(C[B]O)CO4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of CID 70820769?
The InChIKey is YRTKPXNSGYNYEU-IHWYPQMZSA-N. The full InChI is InChI=1S/C29H29BF3O3/c1-2-3-4-15-35-27-14-12-23(28(32)29(27)33)21-8-6-20(7-9-21)22-10-11-24(25(31)16-22)26-13-5-19(17-30-34)18-36-26/h2-3,6-12,14,16,19,26,34H,4-5,13,15,17-18H2,1H3/b3-2-.
What are the key properties of CID 70820769?
CID 70820769 has a molecular weight of 493.35 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70820769 is sourced from PubChem (CID 70820769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).