CID 11210966

C22H20FeO2+2 — CID 11210966

IUPAC—
SMILESCOc1ccc2c(c1)CC/C(=C\[C]1[CH][CH][CH][CH]1)C2=O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H15O2.C5H5.Fe/c1-19-15-8-9-16-13(11-15)6-7-14(17(16)18)10-12-4-2-3-5-12;1-2-4-5-3-1;/h2-5,8-11H,6-7H2,1H3;1-5H;/q;;+2/b14-10+;;
InChIKeyQKQQUGDFBKVONR-YZEJZXAXSA-N
MW372.25 g/mol
LogP4.17
Rot. Bonds2

About CID 11210966

CID 11210966 (PubChem CID 11210966) has the molecular formula C22H20FeO2+2 and a molecular weight of 372.25 g/mol.

Molecular Properties

Compound NameCID 11210966
PubChem CID11210966
Molecular FormulaC22H20FeO2+2
Molecular Weight372.25 g/mol
Exact Mass372.08
IUPAC Name—
SMILESCOc1ccc2c(c1)CC/C(=C\[C]1[CH][CH][CH][CH]1)C2=O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H15O2.C5H5.Fe/c1-19-15-8-9-16-13(11-15)6-7-14(17(16)18)10-12-4-2-3-5-12;1-2-4-5-3-1;/h2-5,8-11H,6-7H2,1H3;1-5H;/q;;+2/b14-10+;;
InChIKeyQKQQUGDFBKVONR-YZEJZXAXSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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(2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 58465465
6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2738104
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
CID 6212947
2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 5147496
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
(2E)-2-[(2-ethylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 46945072
(2E)-6-methoxy-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 134848209
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
3-[(E)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]-1H-pyridin-2-one
CID 139088081
(2Z)-6-methoxy-2-[(4-prop-2-enoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6066357
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883

Frequently Asked Questions

What is the IUPAC name of CID 11210966?
The IUPAC name of CID 11210966 (CID 11210966) is not available.
What is the SMILES notation for CID 11210966?
The canonical SMILES for CID 11210966 is COc1ccc2c(c1)CC/C(=C\[C]1[CH][CH][CH][CH]1)C2=O.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11210966?
The InChIKey is QKQQUGDFBKVONR-YZEJZXAXSA-N. The full InChI is InChI=1S/C17H15O2.C5H5.Fe/c1-19-15-8-9-16-13(11-15)6-7-14(17(16)18)10-12-4-2-3-5-12;1-2-4-5-3-1;/h2-5,8-11H,6-7H2,1H3;1-5H;/q;;+2/b14-10+;;.
What are the key properties of CID 11210966?
CID 11210966 has a molecular weight of 372.25 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11210966 is sourced from PubChem (CID 11210966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).