CID 89127522

C22H23BF6O3 — CID 89127522

IUPAC—
SMILES[B]CCc1ccc(Oc2ccc(C(OCOC)(C(F)(F)F)C(F)(F)F)cc2CCC)cc1
InChIInChI=1S/C22H23BF6O3/c1-3-4-16-13-17(20(21(24,25)26,22(27,28)29)31-14-30-2)7-10-19(16)32-18-8-5-15(6-9-18)11-12-23/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyMFUSZELOYKGZQA-UHFFFAOYSA-N
MW460.22 g/mol
LogP6.50
Rot. Bonds10

About CID 89127522

CID 89127522 (PubChem CID 89127522) has the molecular formula C22H23BF6O3 and a molecular weight of 460.22 g/mol.

Molecular Properties

Compound NameCID 89127522
PubChem CID89127522
Molecular FormulaC22H23BF6O3
Molecular Weight460.22 g/mol
Exact Mass460.16
IUPAC Name—
SMILES[B]CCc1ccc(Oc2ccc(C(OCOC)(C(F)(F)F)C(F)(F)F)cc2CCC)cc1
InChIInChI=1S/C22H23BF6O3/c1-3-4-16-13-17(20(21(24,25)26,22(27,28)29)31-14-30-2)7-10-19(16)32-18-8-5-15(6-9-18)11-12-23/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyMFUSZELOYKGZQA-UHFFFAOYSA-N
XLogP6.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.22
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89127522?
The IUPAC name of CID 89127522 (CID 89127522) is not available.
What is the SMILES notation for CID 89127522?
The canonical SMILES for CID 89127522 is [B]CCc1ccc(Oc2ccc(C(OCOC)(C(F)(F)F)C(F)(F)F)cc2CCC)cc1.
What is the InChIKey of CID 89127522?
The InChIKey is MFUSZELOYKGZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BF6O3/c1-3-4-16-13-17(20(21(24,25)26,22(27,28)29)31-14-30-2)7-10-19(16)32-18-8-5-15(6-9-18)11-12-23/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of CID 89127522?
CID 89127522 has a molecular weight of 460.22 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89127522 is sourced from PubChem (CID 89127522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).