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

C20H16FeO3-6 — CID 87386627

IUPAC2-cyclopenta-2,4-dien-1-yl-7-methoxychromen-4-one;cyclopentane;iron
SMILESCOc1ccc2c(=O)cc(-[c-]3cccc3)oc2c1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C15H11O3.C5H5.Fe/c1-17-11-6-7-12-13(16)9-14(18-15(12)8-11)10-4-2-3-5-10;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q-1;-5;
InChIKeyIGYNLVZVCALKKF-UHFFFAOYSA-N
MW360.19 g/mol
LogP4.59
Rot. Bonds2

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

2-cyclopenta-2,4-dien-1-yl-7-methoxychromen-4-one;cyclopentane;iron (PubChem CID 87386627) has the molecular formula C20H16FeO3-6 and a molecular weight of 360.19 g/mol. Its IUPAC name is 2-cyclopenta-2,4-dien-1-yl-7-methoxychromen-4-one;cyclopentane;iron.

Molecular Properties

Compound Name2-cyclopenta-2,4-dien-1-yl-7-methoxychromen-4-one;cyclopentane;iron
PubChem CID87386627
Molecular FormulaC20H16FeO3-6
Molecular Weight360.19 g/mol
Exact Mass360.05
IUPAC Name2-cyclopenta-2,4-dien-1-yl-7-methoxychromen-4-one;cyclopentane;iron
SMILESCOc1ccc2c(=O)cc(-[c-]3cccc3)oc2c1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C15H11O3.C5H5.Fe/c1-17-11-6-7-12-13(16)9-14(18-15(12)8-11)10-4-2-3-5-10;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q-1;-5;
InChIKeyIGYNLVZVCALKKF-UHFFFAOYSA-N
XLogP4.59
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-7-methoxychromen-4-one;cyclopentane;iron?
The IUPAC name of 2-cyclopenta-2,4-dien-1-yl-7-methoxychromen-4-one;cyclopentane;iron (CID 87386627) is 2-cyclopenta-2,4-dien-1-yl-7-methoxychromen-4-one;cyclopentane;iron.
What is the SMILES notation for 2-cyclopenta-2,4-dien-1-yl-7-methoxychromen-4-one;cyclopentane;iron?
The canonical SMILES for 2-cyclopenta-2,4-dien-1-yl-7-methoxychromen-4-one;cyclopentane;iron is COc1ccc2c(=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-7-methoxychromen-4-one;cyclopentane;iron?
The InChIKey is IGYNLVZVCALKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11O3.C5H5.Fe/c1-17-11-6-7-12-13(16)9-14(18-15(12)8-11)10-4-2-3-5-10;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q-1;-5;.
What are the key properties of 2-cyclopenta-2,4-dien-1-yl-7-methoxychromen-4-one;cyclopentane;iron?
2-cyclopenta-2,4-dien-1-yl-7-methoxychromen-4-one;cyclopentane;iron has a molecular weight of 360.19 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-2,4-dien-1-yl-7-methoxychromen-4-one;cyclopentane;iron is sourced from PubChem (CID 87386627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).