cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+)

C33H33FeNO5 — CID 50918749

IUPACcyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+)
SMILESCCOC(=O)C1=C(C)N(c2ccc(-[c-]3cccc3)cc2)C(C)=C(C(=O)OCC)C1c1ccco1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C28H28NO5.C5H5.Fe/c1-5-32-27(30)24-18(3)29(22-15-13-21(14-16-22)20-10-7-8-11-20)19(4)25(28(31)33-6-2)26(24)23-12-9-17-34-23;1-2-4-5-3-1;/h7-17,26H,5-6H2,1-4H3;1-5H;/q2*-1;+2
InChIKeyDCHHTSKOBUMXRO-UHFFFAOYSA-N
MW579.47 g/mol
LogP7.35
Rot. Bonds7

About cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+)

cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+) (PubChem CID 50918749) has the molecular formula C33H33FeNO5 and a molecular weight of 579.47 g/mol. Its IUPAC name is cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+)
PubChem CID50918749
Molecular FormulaC33H33FeNO5
Molecular Weight579.47 g/mol
Exact Mass579.17
IUPAC Namecyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+)
SMILESCCOC(=O)C1=C(C)N(c2ccc(-[c-]3cccc3)cc2)C(C)=C(C(=O)OCC)C1c1ccco1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C28H28NO5.C5H5.Fe/c1-5-32-27(30)24-18(3)29(22-15-13-21(14-16-22)20-10-7-8-11-20)19(4)25(28(31)33-6-2)26(24)23-12-9-17-34-23;1-2-4-5-3-1;/h7-17,26H,5-6H2,1-4H3;1-5H;/q2*-1;+2
InChIKeyDCHHTSKOBUMXRO-UHFFFAOYSA-N
XLogP7.35
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.47
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-(furan-2-yl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 102432514
diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 4921548
ethyl 5-acetyl-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 102176360
5-O-ethyl 3-O-methyl (4S)-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 748387
diethyl 2-formyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13469467
ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
CID 545037
diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 21373629
ethyl 4-(furan-2-yl)-2-methoxy-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 15306525
diethyl (7R)-5-amino-7-(furan-2-yl)-2-(furan-2-ylmethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 7007749
diethyl 4-(4-chlorophenyl)-1-[4-(diethylamino)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 71675639
triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
CID 102432516
ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 3684395

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+) (CID 50918749) is cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+) is CCOC(=O)C1=C(C)N(c2ccc(-[c-]3cccc3)cc2)C(C)=C(C(=O)OCC)C1c1ccco1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+)?
The InChIKey is DCHHTSKOBUMXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28NO5.C5H5.Fe/c1-5-32-27(30)24-18(3)29(22-15-13-21(14-16-22)20-10-7-8-11-20)19(4)25(28(31)33-6-2)26(24)23-12-9-17-34-23;1-2-4-5-3-1;/h7-17,26H,5-6H2,1-4H3;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+)?
cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+) has a molecular weight of 579.47 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;diethyl 1-(4-cyclopenta-2,4-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate;iron(2+) is sourced from PubChem (CID 50918749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).