CID 70989646

C26H22BF3NO5 — CID 70989646

IUPAC—
SMILESC[B]c1ccc(Oc2ccc(C(F)(F)F)c(CC(=O)O)c2)c(CN2C[C@H](c3ccccc3)OC2=O)c1
InChIInChI=1S/C26H22BF3NO5/c1-27-19-7-10-22(35-20-8-9-21(26(28,29)30)17(12-20)13-24(32)33)18(11-19)14-31-15-23(36-25(31)34)16-5-3-2-4-6-16/h2-12,23H,13-15H2,1H3,(H,32,33)/t23-/m1/s1
InChIKeyLNASFSGUILFFLL-HSZRJFAPSA-N
MW496.27 g/mol
LogP5.20
Rot. Bonds8

About CID 70989646

CID 70989646 (PubChem CID 70989646) has the molecular formula C26H22BF3NO5 and a molecular weight of 496.27 g/mol.

Molecular Properties

Compound NameCID 70989646
PubChem CID70989646
Molecular FormulaC26H22BF3NO5
Molecular Weight496.27 g/mol
Exact Mass496.15
IUPAC Name—
SMILESC[B]c1ccc(Oc2ccc(C(F)(F)F)c(CC(=O)O)c2)c(CN2C[C@H](c3ccccc3)OC2=O)c1
InChIInChI=1S/C26H22BF3NO5/c1-27-19-7-10-22(35-20-8-9-21(26(28,29)30)17(12-20)13-24(32)33)18(11-19)14-31-15-23(36-25(31)34)16-5-3-2-4-6-16/h2-12,23H,13-15H2,1H3,(H,32,33)/t23-/m1/s1
InChIKeyLNASFSGUILFFLL-HSZRJFAPSA-N
XLogP5.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.27
LogP ≤ 55.20
H-Bond Donors ≤ 51
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 70989646?
The IUPAC name of CID 70989646 (CID 70989646) is not available.
What is the SMILES notation for CID 70989646?
The canonical SMILES for CID 70989646 is C[B]c1ccc(Oc2ccc(C(F)(F)F)c(CC(=O)O)c2)c(CN2C[C@H](c3ccccc3)OC2=O)c1.
What is the InChIKey of CID 70989646?
The InChIKey is LNASFSGUILFFLL-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22BF3NO5/c1-27-19-7-10-22(35-20-8-9-21(26(28,29)30)17(12-20)13-24(32)33)18(11-19)14-31-15-23(36-25(31)34)16-5-3-2-4-6-16/h2-12,23H,13-15H2,1H3,(H,32,33)/t23-/m1/s1.
What are the key properties of CID 70989646?
CID 70989646 has a molecular weight of 496.27 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70989646 is sourced from PubChem (CID 70989646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).