2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron

C19H14FeO4-6 — CID 87386343

IUPAC2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron
SMILESO=c1cc(-[c-]2cccc2)oc2c(O)c(O)ccc12.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C14H9O4.C5H5.Fe/c15-10-6-5-9-11(16)7-12(8-3-1-2-4-8)18-14(9)13(10)17;1-2-4-5-3-1;/h1-7,15,17H;1-5H;/q-1;-5;
InChIKeyJEWKTCOJMLWSQZ-UHFFFAOYSA-N
MW362.16 g/mol
LogP3.99
Rot. Bonds1

About 2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron

2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron (PubChem CID 87386343) has the molecular formula C19H14FeO4-6 and a molecular weight of 362.16 g/mol. Its IUPAC name is 2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron.

Molecular Properties

Compound Name2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron
PubChem CID87386343
Molecular FormulaC19H14FeO4-6
Molecular Weight362.16 g/mol
Exact Mass362.03
IUPAC Name2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron
SMILESO=c1cc(-[c-]2cccc2)oc2c(O)c(O)ccc12.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C14H9O4.C5H5.Fe/c15-10-6-5-9-11(16)7-12(8-3-1-2-4-8)18-14(9)13(10)17;1-2-4-5-3-1;/h1-7,15,17H;1-5H;/q-1;-5;
InChIKeyJEWKTCOJMLWSQZ-UHFFFAOYSA-N
XLogP3.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-7,8-dihydroxychromen-4-one;cyclopentane;iron?
The IUPAC name of 2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron (CID 87386343) is 2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron.
What is the SMILES notation for 2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron?
The canonical SMILES for 2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron is O=c1cc(-[c-]2cccc2)oc2c(O)c(O)ccc12.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron?
The InChIKey is JEWKTCOJMLWSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9O4.C5H5.Fe/c15-10-6-5-9-11(16)7-12(8-3-1-2-4-8)18-14(9)13(10)17;1-2-4-5-3-1;/h1-7,15,17H;1-5H;/q-1;-5;.
What are the key properties of 2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron?
2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron has a molecular weight of 362.16 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-2,4-dien-1-yl-7,8-dihydroxychromen-4-one;cyclopentane;iron is sourced from PubChem (CID 87386343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).