CID 88987294

C22H21BClNO3 — CID 88987294

IUPAC—
SMILES[B]c1ccc2nc(OC)c(C(CCC)C(=O)OC)c(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C22H21BClNO3/c1-4-5-16(22(26)28-3)20-19(13-6-9-15(24)10-7-13)17-12-14(23)8-11-18(17)25-21(20)27-2/h6-12,16H,4-5H2,1-3H3
InChIKeyBKZUXCYVCZNVOH-UHFFFAOYSA-N
MW393.68 g/mol
LogP4.41
Rot. Bonds6

About CID 88987294

CID 88987294 (PubChem CID 88987294) has the molecular formula C22H21BClNO3 and a molecular weight of 393.68 g/mol.

Molecular Properties

Compound NameCID 88987294
PubChem CID88987294
Molecular FormulaC22H21BClNO3
Molecular Weight393.68 g/mol
Exact Mass393.13
IUPAC Name—
SMILES[B]c1ccc2nc(OC)c(C(CCC)C(=O)OC)c(-c3ccc(Cl)cc3)c2c1
InChIInChI=1S/C22H21BClNO3/c1-4-5-16(22(26)28-3)20-19(13-6-9-15(24)10-7-13)17-12-14(23)8-11-18(17)25-21(20)27-2/h6-12,16H,4-5H2,1-3H3
InChIKeyBKZUXCYVCZNVOH-UHFFFAOYSA-N
XLogP4.41
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.68
LogP ≤ 54.41
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 88987294?
The IUPAC name of CID 88987294 (CID 88987294) is not available.
What is the SMILES notation for CID 88987294?
The canonical SMILES for CID 88987294 is [B]c1ccc2nc(OC)c(C(CCC)C(=O)OC)c(-c3ccc(Cl)cc3)c2c1.
What is the InChIKey of CID 88987294?
The InChIKey is BKZUXCYVCZNVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BClNO3/c1-4-5-16(22(26)28-3)20-19(13-6-9-15(24)10-7-13)17-12-14(23)8-11-18(17)25-21(20)27-2/h6-12,16H,4-5H2,1-3H3.
What are the key properties of CID 88987294?
CID 88987294 has a molecular weight of 393.68 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88987294 is sourced from PubChem (CID 88987294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).