CID 46855338

C22H22FeO4+2 — CID 46855338

IUPAC—
SMILESCOc1cc(/C=C/C(=O)[C]2[CH][CH][CH][CH]2)cc(OC)c1OC.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H17O4.C5H5.Fe/c1-19-15-10-12(11-16(20-2)17(15)21-3)8-9-14(18)13-6-4-5-7-13;1-2-4-5-3-1;/h4-11H,1-3H3;1-5H;/q;;+2/b9-8+;;
InChIKeyZKATZKDQYVNUTD-YEUQMBKVSA-N
MW406.26 g/mol
LogP3.72
Rot. Bonds6

About CID 46855338

CID 46855338 (PubChem CID 46855338) has the molecular formula C22H22FeO4+2 and a molecular weight of 406.26 g/mol.

Molecular Properties

Compound NameCID 46855338
PubChem CID46855338
Molecular FormulaC22H22FeO4+2
Molecular Weight406.26 g/mol
Exact Mass406.09
IUPAC Name—
SMILESCOc1cc(/C=C/C(=O)[C]2[CH][CH][CH][CH]2)cc(OC)c1OC.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H17O4.C5H5.Fe/c1-19-15-10-12(11-16(20-2)17(15)21-3)8-9-14(18)13-6-4-5-7-13;1-2-4-5-3-1;/h4-11H,1-3H3;1-5H;/q;;+2/b9-8+;;
InChIKeyZKATZKDQYVNUTD-YEUQMBKVSA-N
XLogP3.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
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3-(3,4,5-trimethoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 2897593
(E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5270541
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 66871110
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965

Frequently Asked Questions

What is the IUPAC name of CID 46855338?
The IUPAC name of CID 46855338 (CID 46855338) is not available.
What is the SMILES notation for CID 46855338?
The canonical SMILES for CID 46855338 is COc1cc(/C=C/C(=O)[C]2[CH][CH][CH][CH]2)cc(OC)c1OC.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 46855338?
The InChIKey is ZKATZKDQYVNUTD-YEUQMBKVSA-N. The full InChI is InChI=1S/C17H17O4.C5H5.Fe/c1-19-15-10-12(11-16(20-2)17(15)21-3)8-9-14(18)13-6-4-5-7-13;1-2-4-5-3-1;/h4-11H,1-3H3;1-5H;/q;;+2/b9-8+;;.
What are the key properties of CID 46855338?
CID 46855338 has a molecular weight of 406.26 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46855338 is sourced from PubChem (CID 46855338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).