CID 88904526

C17H18BNO4 — CID 88904526

IUPAC—
SMILES[B]/C(=C/CC(C)(C)CN1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C17H18BNO4/c1-17(2,9-8-13(18)16(22)23-3)10-19-14(20)11-6-4-5-7-12(11)15(19)21/h4-8H,9-10H2,1-3H3/b13-8+
InChIKeyIQQSLJLVZJMPTM-MDWZMJQESA-N
MW311.15 g/mol
LogP1.92
Rot. Bonds5

About CID 88904526

CID 88904526 (PubChem CID 88904526) has the molecular formula C17H18BNO4 and a molecular weight of 311.15 g/mol.

Molecular Properties

Compound NameCID 88904526
PubChem CID88904526
Molecular FormulaC17H18BNO4
Molecular Weight311.15 g/mol
Exact Mass311.13
IUPAC Name—
SMILES[B]/C(=C/CC(C)(C)CN1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C17H18BNO4/c1-17(2,9-8-13(18)16(22)23-3)10-19-14(20)11-6-4-5-7-12(11)15(19)21/h4-8H,9-10H2,1-3H3/b13-8+
InChIKeyIQQSLJLVZJMPTM-MDWZMJQESA-N
XLogP1.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88904526?
The IUPAC name of CID 88904526 (CID 88904526) is not available.
What is the SMILES notation for CID 88904526?
The canonical SMILES for CID 88904526 is [B]/C(=C/CC(C)(C)CN1C(=O)c2ccccc2C1=O)C(=O)OC.
What is the InChIKey of CID 88904526?
The InChIKey is IQQSLJLVZJMPTM-MDWZMJQESA-N. The full InChI is InChI=1S/C17H18BNO4/c1-17(2,9-8-13(18)16(22)23-3)10-19-14(20)11-6-4-5-7-12(11)15(19)21/h4-8H,9-10H2,1-3H3/b13-8+.
What are the key properties of CID 88904526?
CID 88904526 has a molecular weight of 311.15 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88904526 is sourced from PubChem (CID 88904526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).