CID 88574108

C22H20BN3O5 — CID 88574108

IUPAC—
SMILES[B]c1cc(C2NC(=O)NC3=C2CN(C(=O)COC(C)=O)Cc2ccccc23)ccc1O
InChIInChI=1S/C22H20BN3O5/c1-12(27)31-11-19(29)26-9-14-4-2-3-5-15(14)21-16(10-26)20(24-22(30)25-21)13-6-7-18(28)17(23)8-13/h2-8,20,28H,9-11H2,1H3,(H2,24,25,30)
InChIKeyYCJHSOYLGGIYCA-UHFFFAOYSA-N
MW417.23 g/mol
LogP0.86
Rot. Bonds3

About CID 88574108

CID 88574108 (PubChem CID 88574108) has the molecular formula C22H20BN3O5 and a molecular weight of 417.23 g/mol.

Molecular Properties

Compound NameCID 88574108
PubChem CID88574108
Molecular FormulaC22H20BN3O5
Molecular Weight417.23 g/mol
Exact Mass417.15
IUPAC Name—
SMILES[B]c1cc(C2NC(=O)NC3=C2CN(C(=O)COC(C)=O)Cc2ccccc23)ccc1O
InChIInChI=1S/C22H20BN3O5/c1-12(27)31-11-19(29)26-9-14-4-2-3-5-15(14)21-16(10-26)20(24-22(30)25-21)13-6-7-18(28)17(23)8-13/h2-8,20,28H,9-11H2,1H3,(H2,24,25,30)
InChIKeyYCJHSOYLGGIYCA-UHFFFAOYSA-N
XLogP0.86
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 88574108?
The IUPAC name of CID 88574108 (CID 88574108) is not available.
What is the SMILES notation for CID 88574108?
The canonical SMILES for CID 88574108 is [B]c1cc(C2NC(=O)NC3=C2CN(C(=O)COC(C)=O)Cc2ccccc23)ccc1O.
What is the InChIKey of CID 88574108?
The InChIKey is YCJHSOYLGGIYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BN3O5/c1-12(27)31-11-19(29)26-9-14-4-2-3-5-15(14)21-16(10-26)20(24-22(30)25-21)13-6-7-18(28)17(23)8-13/h2-8,20,28H,9-11H2,1H3,(H2,24,25,30).
What are the key properties of CID 88574108?
CID 88574108 has a molecular weight of 417.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88574108 is sourced from PubChem (CID 88574108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).