cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+)

C21H20FeO4 — CID 71592851

IUPACcyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+)
SMILESCOc1cc(O)c(/C([O-])=C/C=C2C=CC=C2)c(OC)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C16H16O4.C5H5.Fe/c1-19-12-9-14(18)16(15(10-12)20-2)13(17)8-7-11-5-3-4-6-11;1-2-4-5-3-1;/h3-10,17-18H,1-2H3;1-5H;/q;-1;+2/p-1/b13-8-;;
InChIKeyFQGZOEGGICFMKI-KEZMYAPCSA-M
MW392.23 g/mol
LogP3.57
Rot. Bonds4

About cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+)

cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+) (PubChem CID 71592851) has the molecular formula C21H20FeO4 and a molecular weight of 392.23 g/mol. Its IUPAC name is cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+)
PubChem CID71592851
Molecular FormulaC21H20FeO4
Molecular Weight392.23 g/mol
Exact Mass392.07
IUPAC Namecyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+)
SMILESCOc1cc(O)c(/C([O-])=C/C=C2C=CC=C2)c(OC)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C16H16O4.C5H5.Fe/c1-19-12-9-14(18)16(15(10-12)20-2)13(17)8-7-11-5-3-4-6-11;1-2-4-5-3-1;/h3-10,17-18H,1-2H3;1-5H;/q;-1;+2/p-1/b13-8-;;
InChIKeyFQGZOEGGICFMKI-KEZMYAPCSA-M
XLogP3.57
TPSA61.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+) with MolForge

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Related Compounds

cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+)
CID 75579740
2-[(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-hydroxyprop-1-enyl]-3-methoxyphenol
CID 71592841
2-(3-cyclopenta-2,4-dien-1-ylidene-1-hydroxyprop-1-enyl)benzene-1,3,5-triol
CID 161072337
2-(chloroamino)-3,5-dimethoxyphenol
CID 21018373
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
2-[(Z)-1-hydroxy-2-(4-methoxyphenyl)ethenyl]-3,5-dimethoxyphenol
CID 102473199
2-oxo-2-(2,4,6-trimethoxyphenyl)acetaldehyde
CID 7578619
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 10955251
3,5-dimethoxy-2-nitrophenol
CID 10965507
(Z)-1-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)pent-1-en-3-one
CID 10857946
2-[4,6-bis(2-hydroxy-4,6-dimethoxyphenyl)-1,3,5-triazin-2-yl]-3,5-dimethoxyphenol
CID 136758978
3-hydroxy-1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylpropan-1-one
CID 13359570

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+) (CID 71592851) is cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+) is COc1cc(O)c(/C([O-])=C/C=C2C=CC=C2)c(OC)c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+)?
The InChIKey is FQGZOEGGICFMKI-KEZMYAPCSA-M. The full InChI is InChI=1S/C16H16O4.C5H5.Fe/c1-19-12-9-14(18)16(15(10-12)20-2)13(17)8-7-11-5-3-4-6-11;1-2-4-5-3-1;/h3-10,17-18H,1-2H3;1-5H;/q;-1;+2/p-1/b13-8-;;.
What are the key properties of cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+)?
cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+) has a molecular weight of 392.23 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;(Z)-3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-1-en-1-olate;iron(2+) is sourced from PubChem (CID 71592851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).