carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc

C28H36F2N2O5Zn — CID 157117517

IUPACcarbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc
SMILESCCC1CCCC1=O.CCOC(=O)C1CCCC1Nc1ccc(F)cc1.Nc1ccc(F)cc1.O=C=O.[Zn]
InChIInChI=1S/C14H18FNO2.C7H12O.C6H6FN.CO2.Zn/c1-2-18-14(17)12-4-3-5-13(12)16-11-8-6-10(15)7-9-11;1-2-6-4-3-5-7(6)8;7-5-1-3-6(8)4-2-5;2-1-3;/h6-9,12-13,16H,2-5H2,1H3;6H,2-5H2,1H3;1-4H,8H2;;
InChIKeyAHOREFKKEGHCNB-UHFFFAOYSA-N
MW583.99 g/mol
LogP5.56
Rot. Bonds5

About carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc

carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc (PubChem CID 157117517) has the molecular formula C28H36F2N2O5Zn and a molecular weight of 583.99 g/mol. Its IUPAC name is carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc.

Molecular Properties

Compound Namecarbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc
PubChem CID157117517
Molecular FormulaC28H36F2N2O5Zn
Molecular Weight583.99 g/mol
Exact Mass582.19
IUPAC Namecarbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc
SMILESCCC1CCCC1=O.CCOC(=O)C1CCCC1Nc1ccc(F)cc1.Nc1ccc(F)cc1.O=C=O.[Zn]
InChIInChI=1S/C14H18FNO2.C7H12O.C6H6FN.CO2.Zn/c1-2-18-14(17)12-4-3-5-13(12)16-11-8-6-10(15)7-9-11;1-2-6-4-3-5-7(6)8;7-5-1-3-6(8)4-2-5;2-1-3;/h6-9,12-13,16H,2-5H2,1H3;6H,2-5H2,1H3;1-4H,8H2;;
InChIKeyAHOREFKKEGHCNB-UHFFFAOYSA-N
XLogP5.56
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.99
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate
CID 71117303
cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate
CID 71117304
trans-ethyl (1S,2S)-2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate
CID 66658187
acetic acid;acetonitrile;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylate;ethyl 2-[(4-fluorophenyl)methylamino]cyclopentene-1-carboxylate;ethyl 2-oxocyclopentane-1-carboxylate;(4-fluorophenyl)methanamine;methane
CID 158742337
ethyl (2R)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 71137712
ethyl (2S)-2-hydroxycyclopentane-1-carboxylate
CID 130360742
CID 160859298
CID 160859298
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
trans-ethyl (1S,2S)-2-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
CID 89314996
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
ethyl 3-oxo-4-(2-oxocyclopentyl)butanoate
CID 11275876
ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
CID 56654570

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc?
The IUPAC name of carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc (CID 157117517) is carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc.
What is the SMILES notation for carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc?
The canonical SMILES for carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc is CCC1CCCC1=O.CCOC(=O)C1CCCC1Nc1ccc(F)cc1.Nc1ccc(F)cc1.O=C=O.[Zn].
What is the InChIKey of carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc?
The InChIKey is AHOREFKKEGHCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2.C7H12O.C6H6FN.CO2.Zn/c1-2-18-14(17)12-4-3-5-13(12)16-11-8-6-10(15)7-9-11;1-2-6-4-3-5-7(6)8;7-5-1-3-6(8)4-2-5;2-1-3;/h6-9,12-13,16H,2-5H2,1H3;6H,2-5H2,1H3;1-4H,8H2;;.
What are the key properties of carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc?
carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc has a molecular weight of 583.99 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-ethylcyclopentan-1-one;ethyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate;4-fluoroaniline;zinc is sourced from PubChem (CID 157117517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).