CID 135071785

C21H23FeNO5 — CID 135071785

IUPAC—
SMILESCOC(=O)C(=C/C(=O)C1=C[CH]C=C1)/C(=C\N(C)C)C(=O)OC.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C16H18NO5.C5H5.Fe/c1-17(2)10-13(16(20)22-4)12(15(19)21-3)9-14(18)11-7-5-6-8-11;1-2-4-5-3-1;/h5-10H,1-4H3;1-5H;/b12-9+,13-10+;;
InChIKeyHIXRCJTULAVCKK-XUGZAPFCSA-N
MW425.26 g/mol
LogP2.29
Rot. Bonds6

About CID 135071785

CID 135071785 (PubChem CID 135071785) has the molecular formula C21H23FeNO5 and a molecular weight of 425.26 g/mol.

Molecular Properties

Compound NameCID 135071785
PubChem CID135071785
Molecular FormulaC21H23FeNO5
Molecular Weight425.26 g/mol
Exact Mass425.09
IUPAC Name—
SMILESCOC(=O)C(=C/C(=O)C1=C[CH]C=C1)/C(=C\N(C)C)C(=O)OC.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C16H18NO5.C5H5.Fe/c1-17(2)10-13(16(20)22-4)12(15(19)21-3)9-14(18)11-7-5-6-8-11;1-2-4-5-3-1;/h5-10H,1-4H3;1-5H;/b12-9+,13-10+;;
InChIKeyHIXRCJTULAVCKK-XUGZAPFCSA-N
XLogP2.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135071785?
The IUPAC name of CID 135071785 (CID 135071785) is not available.
What is the SMILES notation for CID 135071785?
The canonical SMILES for CID 135071785 is COC(=O)C(=C/C(=O)C1=C[CH]C=C1)/C(=C\N(C)C)C(=O)OC.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 135071785?
The InChIKey is HIXRCJTULAVCKK-XUGZAPFCSA-N. The full InChI is InChI=1S/C16H18NO5.C5H5.Fe/c1-17(2)10-13(16(20)22-4)12(15(19)21-3)9-14(18)11-7-5-6-8-11;1-2-4-5-3-1;/h5-10H,1-4H3;1-5H;/b12-9+,13-10+;;.
What are the key properties of CID 135071785?
CID 135071785 has a molecular weight of 425.26 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135071785 is sourced from PubChem (CID 135071785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).