CID 20595738

C21H23BN2O5 — CID 20595738

IUPAC—
SMILES[B]C(=O)N1C(Cc2ccccc2)C(C/C=C/C(=O)N2C(=C)COC2=O)OC1(C)C
InChIInChI=1S/C21H23BN2O5/c1-14-13-28-20(27)23(14)18(25)11-7-10-17-16(12-15-8-5-4-6-9-15)24(19(22)26)21(2,3)29-17/h4-9,11,16-17H,1,10,12-13H2,2-3H3/b11-7+
InChIKeyZWNSNTZOJGJEMH-YRNVUSSQSA-N
MW394.24 g/mol
LogP2.76
Rot. Bonds5

About CID 20595738

CID 20595738 (PubChem CID 20595738) has the molecular formula C21H23BN2O5 and a molecular weight of 394.24 g/mol.

Molecular Properties

Compound NameCID 20595738
PubChem CID20595738
Molecular FormulaC21H23BN2O5
Molecular Weight394.24 g/mol
Exact Mass394.17
IUPAC Name—
SMILES[B]C(=O)N1C(Cc2ccccc2)C(C/C=C/C(=O)N2C(=C)COC2=O)OC1(C)C
InChIInChI=1S/C21H23BN2O5/c1-14-13-28-20(27)23(14)18(25)11-7-10-17-16(12-15-8-5-4-6-9-15)24(19(22)26)21(2,3)29-17/h4-9,11,16-17H,1,10,12-13H2,2-3H3/b11-7+
InChIKeyZWNSNTZOJGJEMH-YRNVUSSQSA-N
XLogP2.76
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 20595738?
The IUPAC name of CID 20595738 (CID 20595738) is not available.
What is the SMILES notation for CID 20595738?
The canonical SMILES for CID 20595738 is [B]C(=O)N1C(Cc2ccccc2)C(C/C=C/C(=O)N2C(=C)COC2=O)OC1(C)C.
What is the InChIKey of CID 20595738?
The InChIKey is ZWNSNTZOJGJEMH-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H23BN2O5/c1-14-13-28-20(27)23(14)18(25)11-7-10-17-16(12-15-8-5-4-6-9-15)24(19(22)26)21(2,3)29-17/h4-9,11,16-17H,1,10,12-13H2,2-3H3/b11-7+.
What are the key properties of CID 20595738?
CID 20595738 has a molecular weight of 394.24 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20595738 is sourced from PubChem (CID 20595738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).