CID 59466622

C25H31BFNO7 — CID 59466622

IUPAC—
SMILES[B]C(=O)N(CC)c1cc(O)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)/C(F)=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C25H31BFNO7/c1-6-28(24(26)32)16-11-15-8-7-9-19-22(35-25(4,5)34-19)21(30)17(27)10-13(2)14(3)33-23(31)20(15)18(29)12-16/h7-8,10-14,19,21-22,29-30H,6,9H2,1-5H3/b8-7+,17-10+/t13-,14+,19+,21-,22+/m1/s1
InChIKeyNJZOCPMOSDCSBL-HONKBPLESA-N
MW487.33 g/mol
LogP3.84
Rot. Bonds2

About CID 59466622

CID 59466622 (PubChem CID 59466622) has the molecular formula C25H31BFNO7 and a molecular weight of 487.33 g/mol.

Molecular Properties

Compound NameCID 59466622
PubChem CID59466622
Molecular FormulaC25H31BFNO7
Molecular Weight487.33 g/mol
Exact Mass487.22
IUPAC Name—
SMILES[B]C(=O)N(CC)c1cc(O)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)/C(F)=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C25H31BFNO7/c1-6-28(24(26)32)16-11-15-8-7-9-19-22(35-25(4,5)34-19)21(30)17(27)10-13(2)14(3)33-23(31)20(15)18(29)12-16/h7-8,10-14,19,21-22,29-30H,6,9H2,1-5H3/b8-7+,17-10+/t13-,14+,19+,21-,22+/m1/s1
InChIKeyNJZOCPMOSDCSBL-HONKBPLESA-N
XLogP3.84
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.33
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 59466622?
The IUPAC name of CID 59466622 (CID 59466622) is not available.
What is the SMILES notation for CID 59466622?
The canonical SMILES for CID 59466622 is [B]C(=O)N(CC)c1cc(O)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)/C(F)=C\[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of CID 59466622?
The InChIKey is NJZOCPMOSDCSBL-HONKBPLESA-N. The full InChI is InChI=1S/C25H31BFNO7/c1-6-28(24(26)32)16-11-15-8-7-9-19-22(35-25(4,5)34-19)21(30)17(27)10-13(2)14(3)33-23(31)20(15)18(29)12-16/h7-8,10-14,19,21-22,29-30H,6,9H2,1-5H3/b8-7+,17-10+/t13-,14+,19+,21-,22+/m1/s1.
What are the key properties of CID 59466622?
CID 59466622 has a molecular weight of 487.33 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59466622 is sourced from PubChem (CID 59466622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).