CID 44819490

C25H24FeN2O4+2 — CID 44819490

IUPAC—
SMILESCCOC(=O)c1cc([C]2[CH][CH][CH][CH]2)n(CC(=O)c2ccc(OC)cc2)n1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H19N2O4.C5H5.Fe/c1-3-26-20(24)17-12-18(14-6-4-5-7-14)22(21-17)13-19(23)15-8-10-16(25-2)11-9-15;1-2-4-5-3-1;/h4-12H,3,13H2,1-2H3;1-5H;/q;;+2
InChIKeyMHADEGVYNJRECU-UHFFFAOYSA-N
MW472.32 g/mol
LogP3.72
Rot. Bonds7

About CID 44819490

CID 44819490 (PubChem CID 44819490) has the molecular formula C25H24FeN2O4+2 and a molecular weight of 472.32 g/mol.

Molecular Properties

Compound NameCID 44819490
PubChem CID44819490
Molecular FormulaC25H24FeN2O4+2
Molecular Weight472.32 g/mol
Exact Mass472.11
IUPAC Name—
SMILESCCOC(=O)c1cc([C]2[CH][CH][CH][CH]2)n(CC(=O)c2ccc(OC)cc2)n1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C20H19N2O4.C5H5.Fe/c1-3-26-20(24)17-12-18(14-6-4-5-7-14)22(21-17)13-19(23)15-8-10-16(25-2)11-9-15;1-2-4-5-3-1;/h4-12H,3,13H2,1-2H3;1-5H;/q;;+2
InChIKeyMHADEGVYNJRECU-UHFFFAOYSA-N
XLogP3.72
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 44819490?
The IUPAC name of CID 44819490 (CID 44819490) is not available.
What is the SMILES notation for CID 44819490?
The canonical SMILES for CID 44819490 is CCOC(=O)c1cc([C]2[CH][CH][CH][CH]2)n(CC(=O)c2ccc(OC)cc2)n1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 44819490?
The InChIKey is MHADEGVYNJRECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2O4.C5H5.Fe/c1-3-26-20(24)17-12-18(14-6-4-5-7-14)22(21-17)13-19(23)15-8-10-16(25-2)11-9-15;1-2-4-5-3-1;/h4-12H,3,13H2,1-2H3;1-5H;/q;;+2.
What are the key properties of CID 44819490?
CID 44819490 has a molecular weight of 472.32 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44819490 is sourced from PubChem (CID 44819490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).