CID 134923819

C25H22FeO3 — CID 134923819

IUPAC—
SMILESCC(C)OC1=C([C]2[CH][CH][CH][CH]2)C(=O)C=C(c2ccccc2)C1=O.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C20H17O3.C5H5.Fe/c1-13(2)23-20-18(15-10-6-7-11-15)17(21)12-16(19(20)22)14-8-4-3-5-9-14;1-2-4-5-3-1;/h3-13H,1-2H3;1-5H;
InChIKeyRGYQKLDVJOFHKH-UHFFFAOYSA-N
MW426.29 g/mol
LogP4.33
Rot. Bonds4

About CID 134923819

CID 134923819 (PubChem CID 134923819) has the molecular formula C25H22FeO3 and a molecular weight of 426.29 g/mol.

Molecular Properties

Compound NameCID 134923819
PubChem CID134923819
Molecular FormulaC25H22FeO3
Molecular Weight426.29 g/mol
Exact Mass426.09
IUPAC Name—
SMILESCC(C)OC1=C([C]2[CH][CH][CH][CH]2)C(=O)C=C(c2ccccc2)C1=O.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C20H17O3.C5H5.Fe/c1-13(2)23-20-18(15-10-6-7-11-15)17(21)12-16(19(20)22)14-8-4-3-5-9-14;1-2-4-5-3-1;/h3-13H,1-2H3;1-5H;
InChIKeyRGYQKLDVJOFHKH-UHFFFAOYSA-N
XLogP4.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134923819?
The IUPAC name of CID 134923819 (CID 134923819) is not available.
What is the SMILES notation for CID 134923819?
The canonical SMILES for CID 134923819 is CC(C)OC1=C([C]2[CH][CH][CH][CH]2)C(=O)C=C(c2ccccc2)C1=O.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134923819?
The InChIKey is RGYQKLDVJOFHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17O3.C5H5.Fe/c1-13(2)23-20-18(15-10-6-7-11-15)17(21)12-16(19(20)22)14-8-4-3-5-9-14;1-2-4-5-3-1;/h3-13H,1-2H3;1-5H;.
What are the key properties of CID 134923819?
CID 134923819 has a molecular weight of 426.29 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134923819 is sourced from PubChem (CID 134923819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).