CID 174013347

C23H20BF3O6 — CID 174013347

IUPAC—
SMILES[B][C@@H]1O[C@]2(CC(=O)OCc3ccccc3)C(C(=O)OCc3ccccc3)[C@@H]1OC2C(F)(F)F
InChIInChI=1S/C23H20BF3O6/c24-19-18-17(20(29)31-13-15-9-5-2-6-10-15)22(33-19,21(32-18)23(25,26)27)11-16(28)30-12-14-7-3-1-4-8-14/h1-10,17-19,21H,11-13H2/t17?,18-,19+,21?,22+/m0/s1
InChIKeySURRHHWFZPTSCF-OYQUQHOHSA-N
MW460.21 g/mol
LogP3.07
Rot. Bonds7

About CID 174013347

CID 174013347 (PubChem CID 174013347) has the molecular formula C23H20BF3O6 and a molecular weight of 460.21 g/mol.

Molecular Properties

Compound NameCID 174013347
PubChem CID174013347
Molecular FormulaC23H20BF3O6
Molecular Weight460.21 g/mol
Exact Mass460.13
IUPAC Name—
SMILES[B][C@@H]1O[C@]2(CC(=O)OCc3ccccc3)C(C(=O)OCc3ccccc3)[C@@H]1OC2C(F)(F)F
InChIInChI=1S/C23H20BF3O6/c24-19-18-17(20(29)31-13-15-9-5-2-6-10-15)22(33-19,21(32-18)23(25,26)27)11-16(28)30-12-14-7-3-1-4-8-14/h1-10,17-19,21H,11-13H2/t17?,18-,19+,21?,22+/m0/s1
InChIKeySURRHHWFZPTSCF-OYQUQHOHSA-N
XLogP3.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.21
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174013347?
The IUPAC name of CID 174013347 (CID 174013347) is not available.
What is the SMILES notation for CID 174013347?
The canonical SMILES for CID 174013347 is [B][C@@H]1O[C@]2(CC(=O)OCc3ccccc3)C(C(=O)OCc3ccccc3)[C@@H]1OC2C(F)(F)F.
What is the InChIKey of CID 174013347?
The InChIKey is SURRHHWFZPTSCF-OYQUQHOHSA-N. The full InChI is InChI=1S/C23H20BF3O6/c24-19-18-17(20(29)31-13-15-9-5-2-6-10-15)22(33-19,21(32-18)23(25,26)27)11-16(28)30-12-14-7-3-1-4-8-14/h1-10,17-19,21H,11-13H2/t17?,18-,19+,21?,22+/m0/s1.
What are the key properties of CID 174013347?
CID 174013347 has a molecular weight of 460.21 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174013347 is sourced from PubChem (CID 174013347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).