CID 71466852

C25H24ClFeNO4+2 — CID 71466852

IUPAC—
SMILESCOCC1CCOC([C]2[CH][CH][CH][C]2Oc2cc(Cl)cc3ncccc23)O1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H19ClNO4.C5H5.Fe/c1-23-12-14-7-9-24-20(25-14)16-4-2-6-18(16)26-19-11-13(21)10-17-15(19)5-3-8-22-17;1-2-4-5-3-1;/h2-6,8,10-11,14,20H,7,9,12H2,1H3;1-5H;/q;;+2
InChIKeyQPVLYHZZYFPXLY-UHFFFAOYSA-N
MW493.77 g/mol
LogP4.80
Rot. Bonds5

About CID 71466852

CID 71466852 (PubChem CID 71466852) has the molecular formula C25H24ClFeNO4+2 and a molecular weight of 493.77 g/mol.

Molecular Properties

Compound NameCID 71466852
PubChem CID71466852
Molecular FormulaC25H24ClFeNO4+2
Molecular Weight493.77 g/mol
Exact Mass493.07
IUPAC Name—
SMILESCOCC1CCOC([C]2[CH][CH][CH][C]2Oc2cc(Cl)cc3ncccc23)O1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H19ClNO4.C5H5.Fe/c1-23-12-14-7-9-24-20(25-14)16-4-2-6-18(16)26-19-11-13(21)10-17-15(19)5-3-8-22-17;1-2-4-5-3-1;/h2-6,8,10-11,14,20H,7,9,12H2,1H3;1-5H;/q;;+2
InChIKeyQPVLYHZZYFPXLY-UHFFFAOYSA-N
XLogP4.80
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.77
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 71466852?
The IUPAC name of CID 71466852 (CID 71466852) is not available.
What is the SMILES notation for CID 71466852?
The canonical SMILES for CID 71466852 is COCC1CCOC([C]2[CH][CH][CH][C]2Oc2cc(Cl)cc3ncccc23)O1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 71466852?
The InChIKey is QPVLYHZZYFPXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClNO4.C5H5.Fe/c1-23-12-14-7-9-24-20(25-14)16-4-2-6-18(16)26-19-11-13(21)10-17-15(19)5-3-8-22-17;1-2-4-5-3-1;/h2-6,8,10-11,14,20H,7,9,12H2,1H3;1-5H;/q;;+2.
What are the key properties of CID 71466852?
CID 71466852 has a molecular weight of 493.77 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71466852 is sourced from PubChem (CID 71466852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).