CID 66691752

C20H20BF2O4 — CID 66691752

IUPAC—
SMILESCc1c(O[B]Oc2cc(F)c3c(c2C)CCCO3)cc(F)c2c1CCCO2
InChIInChI=1S/C20H20BF2O4/c1-11-13-5-3-7-24-19(13)15(22)9-17(11)26-21-27-18-10-16(23)20-14(12(18)2)6-4-8-25-20/h9-10H,3-8H2,1-2H3
InChIKeyYBRMUMOHWOACMZ-UHFFFAOYSA-N
MW373.18 g/mol
LogP4.22
Rot. Bonds4

About CID 66691752

CID 66691752 (PubChem CID 66691752) has the molecular formula C20H20BF2O4 and a molecular weight of 373.18 g/mol.

Molecular Properties

Compound NameCID 66691752
PubChem CID66691752
Molecular FormulaC20H20BF2O4
Molecular Weight373.18 g/mol
Exact Mass373.14
IUPAC Name—
SMILESCc1c(O[B]Oc2cc(F)c3c(c2C)CCCO3)cc(F)c2c1CCCO2
InChIInChI=1S/C20H20BF2O4/c1-11-13-5-3-7-24-19(13)15(22)9-17(11)26-21-27-18-10-16(23)20-14(12(18)2)6-4-8-25-20/h9-10H,3-8H2,1-2H3
InChIKeyYBRMUMOHWOACMZ-UHFFFAOYSA-N
XLogP4.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.18
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 66691752?
The IUPAC name of CID 66691752 (CID 66691752) is not available.
What is the SMILES notation for CID 66691752?
The canonical SMILES for CID 66691752 is Cc1c(O[B]Oc2cc(F)c3c(c2C)CCCO3)cc(F)c2c1CCCO2.
What is the InChIKey of CID 66691752?
The InChIKey is YBRMUMOHWOACMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BF2O4/c1-11-13-5-3-7-24-19(13)15(22)9-17(11)26-21-27-18-10-16(23)20-14(12(18)2)6-4-8-25-20/h9-10H,3-8H2,1-2H3.
What are the key properties of CID 66691752?
CID 66691752 has a molecular weight of 373.18 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66691752 is sourced from PubChem (CID 66691752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).