CID 89045817

C27H26BF3O2 — CID 89045817

IUPAC—
SMILES[B]COc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C27H26BF3O2/c1-2-3-17-4-12-24(32-15-17)20-9-10-21(23(29)14-20)18-5-7-19(8-6-18)22-11-13-25(33-16-28)27(31)26(22)30/h5-11,13-14,17,24H,2-4,12,15-16H2,1H3
InChIKeyVSWYZFQVLMWKPM-UHFFFAOYSA-N
MW450.31 g/mol
LogP7.21
Rot. Bonds7

About CID 89045817

CID 89045817 (PubChem CID 89045817) has the molecular formula C27H26BF3O2 and a molecular weight of 450.31 g/mol.

Molecular Properties

Compound NameCID 89045817
PubChem CID89045817
Molecular FormulaC27H26BF3O2
Molecular Weight450.31 g/mol
Exact Mass450.20
IUPAC Name—
SMILES[B]COc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C27H26BF3O2/c1-2-3-17-4-12-24(32-15-17)20-9-10-21(23(29)14-20)18-5-7-19(8-6-18)22-11-13-25(33-16-28)27(31)26(22)30/h5-11,13-14,17,24H,2-4,12,15-16H2,1H3
InChIKeyVSWYZFQVLMWKPM-UHFFFAOYSA-N
XLogP7.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.31
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 88998272
CID 88998272
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
CID 67732127
2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane
CID 67732465
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344047
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732420
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344041
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344030
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
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]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034

Frequently Asked Questions

What is the IUPAC name of CID 89045817?
The IUPAC name of CID 89045817 (CID 89045817) is not available.
What is the SMILES notation for CID 89045817?
The canonical SMILES for CID 89045817 is [B]COc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CO4)cc3F)cc2)c(F)c1F.
What is the InChIKey of CID 89045817?
The InChIKey is VSWYZFQVLMWKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BF3O2/c1-2-3-17-4-12-24(32-15-17)20-9-10-21(23(29)14-20)18-5-7-19(8-6-18)22-11-13-25(33-16-28)27(31)26(22)30/h5-11,13-14,17,24H,2-4,12,15-16H2,1H3.
What are the key properties of CID 89045817?
CID 89045817 has a molecular weight of 450.31 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89045817 is sourced from PubChem (CID 89045817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).