CID 10930278

C37H33FeNO6+2 — CID 10930278

IUPAC—
SMILESCOC(=O)/C(=C/[C]1[CH][CH][CH][CH]1)NC(=O)OCc1ccccc1.[CH]1[CH][CH][C](C2OC(c3ccccc3)C(c3ccccc3)O2)[CH]1.[Fe+2]
InChIInChI=1S/C20H17O2.C17H16NO4.Fe/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)22-20(21-18)17-13-7-8-14-17;1-21-16(19)15(11-13-7-5-6-8-13)18-17(20)22-12-14-9-3-2-4-10-14;/h1-14,18-20H;2-11H,12H2,1H3,(H,18,20);/q;;+2/b;15-11-;
InChIKeyPECNLCLUZLDDGQ-UUDWHHQQSA-N
MW643.52 g/mol
LogP6.62
Rot. Bonds8

About CID 10930278

CID 10930278 (PubChem CID 10930278) has the molecular formula C37H33FeNO6+2 and a molecular weight of 643.52 g/mol.

Molecular Properties

Compound NameCID 10930278
PubChem CID10930278
Molecular FormulaC37H33FeNO6+2
Molecular Weight643.52 g/mol
Exact Mass643.16
IUPAC Name—
SMILESCOC(=O)/C(=C/[C]1[CH][CH][CH][CH]1)NC(=O)OCc1ccccc1.[CH]1[CH][CH][C](C2OC(c3ccccc3)C(c3ccccc3)O2)[CH]1.[Fe+2]
InChIInChI=1S/C20H17O2.C17H16NO4.Fe/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)22-20(21-18)17-13-7-8-14-17;1-21-16(19)15(11-13-7-5-6-8-13)18-17(20)22-12-14-9-3-2-4-10-14;/h1-14,18-20H;2-11H,12H2,1H3,(H,18,20);/q;;+2/b;15-11-;
InChIKeyPECNLCLUZLDDGQ-UUDWHHQQSA-N
XLogP6.62
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.52
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 10930278?
The IUPAC name of CID 10930278 (CID 10930278) is not available.
What is the SMILES notation for CID 10930278?
The canonical SMILES for CID 10930278 is COC(=O)/C(=C/[C]1[CH][CH][CH][CH]1)NC(=O)OCc1ccccc1.[CH]1[CH][CH][C](C2OC(c3ccccc3)C(c3ccccc3)O2)[CH]1.[Fe+2].
What is the InChIKey of CID 10930278?
The InChIKey is PECNLCLUZLDDGQ-UUDWHHQQSA-N. The full InChI is InChI=1S/C20H17O2.C17H16NO4.Fe/c1-3-9-15(10-4-1)18-19(16-11-5-2-6-12-16)22-20(21-18)17-13-7-8-14-17;1-21-16(19)15(11-13-7-5-6-8-13)18-17(20)22-12-14-9-3-2-4-10-14;/h1-14,18-20H;2-11H,12H2,1H3,(H,18,20);/q;;+2/b;15-11-;.
What are the key properties of CID 10930278?
CID 10930278 has a molecular weight of 643.52 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10930278 is sourced from PubChem (CID 10930278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).