2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron

C21H18FeO4-6 — CID 87386931

IUPAC2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron
SMILESCOc1cc(OC)c2c(=O)cc(-[c-]3cccc3)oc2c1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C16H13O4.C5H5.Fe/c1-18-11-7-14(19-2)16-12(17)9-13(20-15(16)8-11)10-5-3-4-6-10;1-2-4-5-3-1;/h3-9H,1-2H3;1-5H;/q-1;-5;
InChIKeyRAFSTOLRMLPCOZ-UHFFFAOYSA-N
MW390.22 g/mol
LogP4.60
Rot. Bonds3

About 2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron

2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron (PubChem CID 87386931) has the molecular formula C21H18FeO4-6 and a molecular weight of 390.22 g/mol. Its IUPAC name is 2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron.

Molecular Properties

Compound Name2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron
PubChem CID87386931
Molecular FormulaC21H18FeO4-6
Molecular Weight390.22 g/mol
Exact Mass390.06
IUPAC Name2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron
SMILESCOc1cc(OC)c2c(=O)cc(-[c-]3cccc3)oc2c1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C16H13O4.C5H5.Fe/c1-18-11-7-14(19-2)16-12(17)9-13(20-15(16)8-11)10-5-3-4-6-10;1-2-4-5-3-1;/h3-9H,1-2H3;1-5H;/q-1;-5;
InChIKeyRAFSTOLRMLPCOZ-UHFFFAOYSA-N
XLogP4.60
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron?
The IUPAC name of 2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron (CID 87386931) is 2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron.
What is the SMILES notation for 2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron?
The canonical SMILES for 2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron is COc1cc(OC)c2c(=O)cc(-[c-]3cccc3)oc2c1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron?
The InChIKey is RAFSTOLRMLPCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13O4.C5H5.Fe/c1-18-11-7-14(19-2)16-12(17)9-13(20-15(16)8-11)10-5-3-4-6-10;1-2-4-5-3-1;/h3-9H,1-2H3;1-5H;/q-1;-5;.
What are the key properties of 2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron?
2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron has a molecular weight of 390.22 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-2,4-dien-1-yl-5,7-dimethoxychromen-4-one;cyclopentane;iron is sourced from PubChem (CID 87386931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).