CID 167499193

C20H19BN2O5 — CID 167499193

IUPAC—
SMILES[B]C(O)(O)N(CC(=O)NC)c1ccc2c(-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C20H19BN2O5/c1-12-5-3-4-6-14(12)16-10-19(25)28-17-9-13(7-8-15(16)17)23(20(21,26)27)11-18(24)22-2/h3-10,26-27H,11H2,1-2H3,(H,22,24)
InChIKeyFFYGHASZFXQPEC-UHFFFAOYSA-N
MW378.19 g/mol
LogP1.09
Rot. Bonds5

About CID 167499193

CID 167499193 (PubChem CID 167499193) has the molecular formula C20H19BN2O5 and a molecular weight of 378.19 g/mol.

Molecular Properties

Compound NameCID 167499193
PubChem CID167499193
Molecular FormulaC20H19BN2O5
Molecular Weight378.19 g/mol
Exact Mass378.14
IUPAC Name—
SMILES[B]C(O)(O)N(CC(=O)NC)c1ccc2c(-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C20H19BN2O5/c1-12-5-3-4-6-14(12)16-10-19(25)28-17-9-13(7-8-15(16)17)23(20(21,26)27)11-18(24)22-2/h3-10,26-27H,11H2,1-2H3,(H,22,24)
InChIKeyFFYGHASZFXQPEC-UHFFFAOYSA-N
XLogP1.09
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167499193?
The IUPAC name of CID 167499193 (CID 167499193) is not available.
What is the SMILES notation for CID 167499193?
The canonical SMILES for CID 167499193 is [B]C(O)(O)N(CC(=O)NC)c1ccc2c(-c3ccccc3C)cc(=O)oc2c1.
What is the InChIKey of CID 167499193?
The InChIKey is FFYGHASZFXQPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN2O5/c1-12-5-3-4-6-14(12)16-10-19(25)28-17-9-13(7-8-15(16)17)23(20(21,26)27)11-18(24)22-2/h3-10,26-27H,11H2,1-2H3,(H,22,24).
What are the key properties of CID 167499193?
CID 167499193 has a molecular weight of 378.19 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167499193 is sourced from PubChem (CID 167499193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).