CID 171528782

C16H16BFN2O8P+ — CID 171528782

IUPAC—
SMILES[B]C(O)(O[P+]1(O)OCc2cc(F)ccc2O1)C1CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C16H15BFN2O8P/c17-16(23,12-3-4-14(26-12)20-6-5-13(21)19-15(20)22)28-29(24)25-8-9-7-10(18)1-2-11(9)27-29/h1-2,5-7,12,14,23-24H,3-4,8H2/p+1
InChIKeyCJIDVINGRNRDHY-UHFFFAOYSA-O
MW425.09 g/mol
LogP0.46
Rot. Bonds4

About CID 171528782

CID 171528782 (PubChem CID 171528782) has the molecular formula C16H16BFN2O8P+ and a molecular weight of 425.09 g/mol.

Molecular Properties

Compound NameCID 171528782
PubChem CID171528782
Molecular FormulaC16H16BFN2O8P+
Molecular Weight425.09 g/mol
Exact Mass425.07
IUPAC Name—
SMILES[B]C(O)(O[P+]1(O)OCc2cc(F)ccc2O1)C1CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C16H15BFN2O8P/c17-16(23,12-3-4-14(26-12)20-6-5-13(21)19-15(20)22)28-29(24)25-8-9-7-10(18)1-2-11(9)27-29/h1-2,5-7,12,14,23-24H,3-4,8H2/p+1
InChIKeyCJIDVINGRNRDHY-UHFFFAOYSA-O
XLogP0.46
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.09
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171528782?
The IUPAC name of CID 171528782 (CID 171528782) is not available.
What is the SMILES notation for CID 171528782?
The canonical SMILES for CID 171528782 is [B]C(O)(O[P+]1(O)OCc2cc(F)ccc2O1)C1CCC(n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of CID 171528782?
The InChIKey is CJIDVINGRNRDHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15BFN2O8P/c17-16(23,12-3-4-14(26-12)20-6-5-13(21)19-15(20)22)28-29(24)25-8-9-7-10(18)1-2-11(9)27-29/h1-2,5-7,12,14,23-24H,3-4,8H2/p+1.
What are the key properties of CID 171528782?
CID 171528782 has a molecular weight of 425.09 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528782 is sourced from PubChem (CID 171528782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).