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

C20H18FeO2 — CID 75579740

IUPACcyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+)
SMILESCc1ccc(C([O-])=CC=C2C=CC=C2)c(O)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C15H14O2.C5H5.Fe/c1-11-6-8-13(15(17)10-11)14(16)9-7-12-4-2-3-5-12;1-2-4-5-3-1;/h2-10,16-17H,1H3;1-5H;/q;-1;+2/p-1
InChIKeyDDKOBXLLAQDJQG-UHFFFAOYSA-M
MW346.21 g/mol
LogP3.86
Rot. Bonds2

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

cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+) (PubChem CID 75579740) has the molecular formula C20H18FeO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+)
PubChem CID75579740
Molecular FormulaC20H18FeO2
Molecular Weight346.21 g/mol
Exact Mass346.07
IUPAC Namecyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+)
SMILESCc1ccc(C([O-])=CC=C2C=CC=C2)c(O)c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C15H14O2.C5H5.Fe/c1-11-6-8-13(15(17)10-11)14(16)9-7-12-4-2-3-5-12;1-2-4-5-3-1;/h2-10,16-17H,1H3;1-5H;/q;-1;+2/p-1
InChIKeyDDKOBXLLAQDJQG-UHFFFAOYSA-M
XLogP3.86
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(4-fluoro-2-hydroxyphenyl)prop-1-en-1-olate;iron(2+)
CID 157292063
cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)
CID 50909408
cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-ylidene-1-hydroxyprop-1-enyl)-4,6-difluorophenolate;iron(2+)
CID 78124780
2-[(Z)-but-2-en-2-yl]-5-methylphenol
CID 22825363
cyclopenta-1,3-diene;2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-4,6-dimethylphenolate;iron(2+)
CID 158079226
cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylidene-6-(3-methylphenyl)-6-oxohexan-1-olate;iron(2+)
CID 159070812
(2-bromophenyl)-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
CID 131722396
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
2-[(E)-1-methoxyprop-1-enyl]-5-methylphenol
CID 130240719
2-(3-cyclopenta-2,4-dien-1-ylidene-1-hydroxyprop-1-enyl)benzene-1,3,5-triol
CID 161072337
2-hydroxy-1-(2-hydroxy-4-methylphenyl)ethanone
CID 68538226
3-amino-1-(2-hydroxy-4-methylphenyl)propan-1-one
CID 82600154

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+)?
The IUPAC name of 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) is cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+) is Cc1ccc(C([O-])=CC=C2C=CC=C2)c(O)c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+)?
The InChIKey is DDKOBXLLAQDJQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O2.C5H5.Fe/c1-11-6-8-13(15(17)10-11)14(16)9-7-12-4-2-3-5-12;1-2-4-5-3-1;/h2-10,16-17H,1H3;1-5H;/q;-1;+2/p-1.
What are the key properties of cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+)?
cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+) has a molecular weight of 346.21 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+) is sourced from PubChem (CID 75579740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).