CID 174062447

C30H31BNO5 — CID 174062447

IUPAC—
SMILESCC(N)(CC(C(=O)O[B]O)c1ccccc1)C(C)(C)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C30H31BNO5/c1-29(2,30(3,32)18-25(27(33)37-31-35)20-11-5-4-6-12-20)28(34)36-19-26-23-15-9-7-13-21(23)17-22-14-8-10-16-24(22)26/h4-17,25,35H,18-19,32H2,1-3H3
InChIKeyLCPCIARANMMCKN-UHFFFAOYSA-N
MW496.39 g/mol
LogP5.02
Rot. Bonds9

About CID 174062447

CID 174062447 (PubChem CID 174062447) has the molecular formula C30H31BNO5 and a molecular weight of 496.39 g/mol.

Molecular Properties

Compound NameCID 174062447
PubChem CID174062447
Molecular FormulaC30H31BNO5
Molecular Weight496.39 g/mol
Exact Mass496.23
IUPAC Name—
SMILESCC(N)(CC(C(=O)O[B]O)c1ccccc1)C(C)(C)C(=O)OCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C30H31BNO5/c1-29(2,30(3,32)18-25(27(33)37-31-35)20-11-5-4-6-12-20)28(34)36-19-26-23-15-9-7-13-21(23)17-22-14-8-10-16-24(22)26/h4-17,25,35H,18-19,32H2,1-3H3
InChIKeyLCPCIARANMMCKN-UHFFFAOYSA-N
XLogP5.02
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174062447?
The IUPAC name of CID 174062447 (CID 174062447) is not available.
What is the SMILES notation for CID 174062447?
The canonical SMILES for CID 174062447 is CC(N)(CC(C(=O)O[B]O)c1ccccc1)C(C)(C)C(=O)OCc1c2ccccc2cc2ccccc12.
What is the InChIKey of CID 174062447?
The InChIKey is LCPCIARANMMCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BNO5/c1-29(2,30(3,32)18-25(27(33)37-31-35)20-11-5-4-6-12-20)28(34)36-19-26-23-15-9-7-13-21(23)17-22-14-8-10-16-24(22)26/h4-17,25,35H,18-19,32H2,1-3H3.
What are the key properties of CID 174062447?
CID 174062447 has a molecular weight of 496.39 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062447 is sourced from PubChem (CID 174062447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).