cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+)

C23H16FeO2 — CID 157194079

IUPACcyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+)
SMILESO=C(C#Cc1ccc[cH-]1)c1c(O)ccc2ccccc12.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C18H11O2.C5H5.Fe/c19-16(11-9-13-5-1-2-6-13)18-15-8-4-3-7-14(15)10-12-17(18)20;1-2-4-5-3-1;/h1-8,10,12,20H;1-5H;/q2*-1;+2
InChIKeyAQANSRGACVRCGF-UHFFFAOYSA-N
MW380.22 g/mol
LogP4.90
Rot. Bonds1

About cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+)

cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+) (PubChem CID 157194079) has the molecular formula C23H16FeO2 and a molecular weight of 380.22 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+)
PubChem CID157194079
Molecular FormulaC23H16FeO2
Molecular Weight380.22 g/mol
Exact Mass380.05
IUPAC Namecyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+)
SMILESO=C(C#Cc1ccc[cH-]1)c1c(O)ccc2ccccc12.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C18H11O2.C5H5.Fe/c19-16(11-9-13-5-1-2-6-13)18-15-8-4-3-7-14(15)10-12-17(18)20;1-2-4-5-3-1;/h1-8,10,12,20H;1-5H;/q2*-1;+2
InChIKeyAQANSRGACVRCGF-UHFFFAOYSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxynaphthalen-1-yl)methanone
CID 68928260
2-hydroxy-N,N-dimethylnaphthalene-1-carboxamide
CID 23279236
cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene
CID 160569837
(E)-4-(2-hydroxynaphthalen-1-yl)-4-oxobut-2-enoic acid
CID 82263015
methyl 3-hydroxyphenanthrene-4-carboxylate
CID 89028786
N-(diaminomethylidene)-2-hydroxynaphthalene-1-carboxamide;hydrate;hydrochloride
CID 22447281
(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethanone
CID 11572416
1-iodonaphthalen-2-ol
CID 16250
diethylamino 2-hydroxynaphthalene-1-carboxylate
CID 22369256
cyanic acid;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 70289333
1-[(E)-2-iodo-1-phenylethenyl]naphthalen-2-ol
CID 132502188
2-hydroxyphenanthrene-1-carbohydrazide
CID 87840739

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+) (CID 157194079) is cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+) is O=C(C#Cc1ccc[cH-]1)c1c(O)ccc2ccccc12.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+)?
The InChIKey is AQANSRGACVRCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11O2.C5H5.Fe/c19-16(11-9-13-5-1-2-6-13)18-15-8-4-3-7-14(15)10-12-17(18)20;1-2-4-5-3-1;/h1-8,10,12,20H;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+)?
cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+) has a molecular weight of 380.22 g/mol, XLogP of 4.90, 1 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-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+) is sourced from PubChem (CID 157194079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).