CID 162202348

C28H28BN2O6 — CID 162202348

IUPAC—
SMILESC.CC(=O)c1cccc(C(=O)Oc2nc(OC(=O)c3ccccc3)ccc2C#N)c1.CC1CCOC1.[B]
InChIInChI=1S/C22H14N2O5.C5H10O.CH4.B/c1-14(25)16-8-5-9-17(12-16)22(27)29-20-18(13-23)10-11-19(24-20)28-21(26)15-6-3-2-4-7-15;1-5-2-3-6-4-5;;/h2-12H,1H3;5H,2-4H2,1H3;1H4;
InChIKeyAWHXFXNSBGWBGX-UHFFFAOYSA-N
MW499.35 g/mol
LogP4.89
Rot. Bonds5

About CID 162202348

CID 162202348 (PubChem CID 162202348) has the molecular formula C28H28BN2O6 and a molecular weight of 499.35 g/mol.

Molecular Properties

Compound NameCID 162202348
PubChem CID162202348
Molecular FormulaC28H28BN2O6
Molecular Weight499.35 g/mol
Exact Mass499.20
IUPAC Name—
SMILESC.CC(=O)c1cccc(C(=O)Oc2nc(OC(=O)c3ccccc3)ccc2C#N)c1.CC1CCOC1.[B]
InChIInChI=1S/C22H14N2O5.C5H10O.CH4.B/c1-14(25)16-8-5-9-17(12-16)22(27)29-20-18(13-23)10-11-19(24-20)28-21(26)15-6-3-2-4-7-15;1-5-2-3-6-4-5;;/h2-12H,1H3;5H,2-4H2,1H3;1H4;
InChIKeyAWHXFXNSBGWBGX-UHFFFAOYSA-N
XLogP4.89
TPSA115.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 162202348?
The IUPAC name of CID 162202348 (CID 162202348) is not available.
What is the SMILES notation for CID 162202348?
The canonical SMILES for CID 162202348 is C.CC(=O)c1cccc(C(=O)Oc2nc(OC(=O)c3ccccc3)ccc2C#N)c1.CC1CCOC1.[B].
What is the InChIKey of CID 162202348?
The InChIKey is AWHXFXNSBGWBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5.C5H10O.CH4.B/c1-14(25)16-8-5-9-17(12-16)22(27)29-20-18(13-23)10-11-19(24-20)28-21(26)15-6-3-2-4-7-15;1-5-2-3-6-4-5;;/h2-12H,1H3;5H,2-4H2,1H3;1H4;.
What are the key properties of CID 162202348?
CID 162202348 has a molecular weight of 499.35 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162202348 is sourced from PubChem (CID 162202348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).